(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C17H17N3O2S2 — CID 118440192

IUPAC(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccccc4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H17N3O2S2/c1-15(10-18)9-17-14(22)19(3)16(2,24(17)23)13(21)20(17)12(15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-,15+,16-,17-,24?/m0/s1
InChIKeyQIZUDUFTBDIMFY-URFSCYHZSA-N
MW359.48 g/mol
LogP1.47
Rot. Bonds1

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

(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 118440192) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID118440192
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccccc4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H17N3O2S2/c1-15(10-18)9-17-14(22)19(3)16(2,24(17)23)13(21)20(17)12(15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-,15+,16-,17-,24?/m0/s1
InChIKeyQIZUDUFTBDIMFY-URFSCYHZSA-N
XLogP1.47
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 118440192) is (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccccc4)N2C(=O)[C@]1(C)S3=S.
What is the InChIKey of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is QIZUDUFTBDIMFY-URFSCYHZSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-15(10-18)9-17-14(22)19(3)16(2,24(17)23)13(21)20(17)12(15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-,15+,16-,17-,24?/m0/s1.
What are the key properties of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 359.48 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-phenyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 118440192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).