(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

C114H112BrN19O26S18 — CID 160550622

IUPAC(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILESCC[C@@]12C(=O)N3[C@@H](c4ccc5c(c4)OCO5)[C@@](C)(C#N)C[C@@]3(C(=O)N1C)S2=S=S.CN1C(=O)C23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@@]1(C)[S@@]3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1cc2c(cc1Br)OCO2)S3=S=S
InChIInChI=1S/C22H24N4O5S3.C19H19N3O5S3.C19H19N3O4S3.C18H16BrN3O4S3.2C18H17N3O4S3/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,34(20)33-32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,30(17)29-28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,29(18)28-27)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,29(18)28-27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;2*1-16(8-19)7-18-15(23)20(3)17(2,28(18)27-26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;2*4-6,13H,7,9H2,1-3H3/t17-,20-,21+,22-,34?;14-,17-,18+,19-,30?;14-,17+,18+,19-,29?;13-,16-,17-,18-,29?;13-,16+,17+,18?,28-;13-,16+,17-,18-,28?/m000000/s1
InChIKeyQYACVXZLGOCXPI-QKUXJWESSA-N
MW2821.37 g/mol
LogP7.14
Rot. Bonds11

About (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (PubChem CID 160550622) has the molecular formula C114H112BrN19O26S18 and a molecular weight of 2821.37 g/mol. Its IUPAC name is (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.

Molecular Properties

Compound Name(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
PubChem CID160550622
Molecular FormulaC114H112BrN19O26S18
Molecular Weight2821.37 g/mol
Exact Mass2817.22
IUPAC Name(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILESCC[C@@]12C(=O)N3[C@@H](c4ccc5c(c4)OCO5)[C@@](C)(C#N)C[C@@]3(C(=O)N1C)S2=S=S.CN1C(=O)C23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@@]1(C)[S@@]3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1cc2c(cc1Br)OCO2)S3=S=S
InChIInChI=1S/C22H24N4O5S3.C19H19N3O5S3.C19H19N3O4S3.C18H16BrN3O4S3.2C18H17N3O4S3/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,34(20)33-32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,30(17)29-28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,29(18)28-27)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,29(18)28-27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;2*1-16(8-19)7-18-15(23)20(3)17(2,28(18)27-26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;2*4-6,13H,7,9H2,1-3H3/t17-,20-,21+,22-,34?;14-,17-,18+,19-,30?;14-,17+,18+,19-,29?;13-,16-,17-,18-,29?;13-,16+,17+,18?,28-;13-,16+,17-,18-,28?/m000000/s1
InChIKeyQYACVXZLGOCXPI-QKUXJWESSA-N
XLogP7.14
TPSA510.49 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds11
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.37
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The IUPAC name of (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (CID 160550622) is (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.
What is the SMILES notation for (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The canonical SMILES for (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is CC[C@@]12C(=O)N3[C@@H](c4ccc5c(c4)OCO5)[C@@](C)(C#N)C[C@@]3(C(=O)N1C)S2=S=S.CN1C(=O)C23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@@]1(C)[S@@]3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1cc2c(cc1Br)OCO2)S3=S=S.
What is the InChIKey of (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The InChIKey is QYACVXZLGOCXPI-QKUXJWESSA-N. The full InChI is InChI=1S/C22H24N4O5S3.C19H19N3O5S3.C19H19N3O4S3.C18H16BrN3O4S3.2C18H17N3O4S3/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,34(20)33-32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,30(17)29-28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,29(18)28-27)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,29(18)28-27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;2*1-16(8-19)7-18-15(23)20(3)17(2,28(18)27-26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;2*4-6,13H,7,9H2,1-3H3/t17-,20-,21+,22-,34?;14-,17-,18+,19-,30?;14-,17+,18+,19-,29?;13-,16-,17-,18-,29?;13-,16+,17+,18?,28-;13-,16+,17-,18-,28?/m000000/s1.
What are the key properties of (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione has a molecular weight of 2821.37 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is sourced from PubChem (CID 160550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).