(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

C23H21N3O2S2 — CID 140694057

IUPAC(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILES[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1ccc(-c2ccccc2)cc1)S3=S
InChIInChI=1S/C23H21N3O2S2/c1-21(24-3)14-23-20(28)25(4)22(2,30(23)29)19(27)26(23)18(21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-2,4H3/t18-,21-,22-,23-,30?/m0/s1
InChIKeyJXUPZBXCHCGCBT-PMCZLSRBSA-N
MW435.57 g/mol
LogP3.28
Rot. Bonds2

About (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (PubChem CID 140694057) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.

Molecular Properties

Compound Name(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
PubChem CID140694057
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILES[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1ccc(-c2ccccc2)cc1)S3=S
InChIInChI=1S/C23H21N3O2S2/c1-21(24-3)14-23-20(28)25(4)22(2,30(23)29)19(27)26(23)18(21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-2,4H3/t18-,21-,22-,23-,30?/m0/s1
InChIKeyJXUPZBXCHCGCBT-PMCZLSRBSA-N
XLogP3.28
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 155605967
(1R,3R,4S,7R)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-4-thiophen-2-yl-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440267
(1R,3R,7R)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-4-thiophen-2-yl-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551590
(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551558
(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The IUPAC name of (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (CID 140694057) is (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.
What is the SMILES notation for (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The canonical SMILES for (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is [C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2[C@H]1c1ccc(-c2ccccc2)cc1)S3=S.
What is the InChIKey of (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The InChIKey is JXUPZBXCHCGCBT-PMCZLSRBSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-21(24-3)14-23-20(28)25(4)22(2,30(23)29)19(27)26(23)18(21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-2,4H3/t18-,21-,22-,23-,30?/m0/s1.
What are the key properties of (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
(1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione has a molecular weight of 435.57 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-3-isocyano-3,7,8-trimethyl-4-(4-phenylphenyl)-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is sourced from PubChem (CID 140694057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).