(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

C15H15N3O2S3 — CID 118440267

IUPAC(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
SMILESCN1C(=O)[C@]23C[C@@](C)(C#N)[C@@H](c4cccs4)N2C(=O)[C@@]1(C)S3=S
InChIInChI=1S/C15H15N3O2S3/c1-13(8-16)7-15-12(20)17(3)14(2,23(15)21)11(19)18(15)10(13)9-5-4-6-22-9/h4-6,10H,7H2,1-3H3/t10-,13+,14-,15-,23?/m1/s1
InChIKeyXGOFATOLXJBOFL-MDCYZPDVSA-N
MW365.51 g/mol
LogP1.53
Rot. Bonds1

About (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

(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 (PubChem CID 118440267) has the molecular formula C15H15N3O2S3 and a molecular weight of 365.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118440267
Molecular FormulaC15H15N3O2S3
Molecular Weight365.51 g/mol
Exact Mass365.03
IUPAC Name(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
SMILESCN1C(=O)[C@]23C[C@@](C)(C#N)[C@@H](c4cccs4)N2C(=O)[C@@]1(C)S3=S
InChIInChI=1S/C15H15N3O2S3/c1-13(8-16)7-15-12(20)17(3)14(2,23(15)21)11(19)18(15)10(13)9-5-4-6-22-9/h4-6,10H,7H2,1-3H3/t10-,13+,14-,15-,23?/m1/s1
InChIKeyXGOFATOLXJBOFL-MDCYZPDVSA-N
XLogP1.53
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440179
(3S)-5-formyl-3-methyl-1-[2-methyl-3-(methylamino)propanoyl]-2-thiophen-2-ylpyrrolidine-3-carbonitrile
CID 154999564
(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
CID 162059681
(3R,4S)-1-methyl-4-phenyl-3-thiophen-2-ylazetidin-2-one
CID 122372877
2-(2,2-difluorocyclopropyl)thiophene
CID 166607376
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
2-oxo-3-thiophen-2-yl-3,4-dihydro-1H-quinoxaline-6-carbonitrile
CID 113444626
3-methyl-5-phenyl-2-thiophen-2-ylimidazolidin-4-one
CID 115282367
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
N-benzyl-2-[[(4R)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132375

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@]23C[C@@](C)(C#N)[C@@H](c4cccs4)N2C(=O)[C@@]1(C)S3=S.
What is the InChIKey of (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?
The InChIKey is XGOFATOLXJBOFL-MDCYZPDVSA-N. The full InChI is InChI=1S/C15H15N3O2S3/c1-13(8-16)7-15-12(20)17(3)14(2,23(15)21)11(19)18(15)10(13)9-5-4-6-22-9/h4-6,10H,7H2,1-3H3/t10-,13+,14-,15-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.51 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118440267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).