11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C17H16N2OS2 — CID 713554

IUPAC11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1CCc1ccccc1)CCC3
InChIInChI=1S/C17H16N2OS2/c20-16-14-12-7-4-8-13(12)22-15(14)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
InChIKeyVULGALACVZUJNW-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.85
Rot. Bonds3

About 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 713554) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID713554
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1CCc1ccccc1)CCC3
InChIInChI=1S/C17H16N2OS2/c20-16-14-12-7-4-8-13(12)22-15(14)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
InChIKeyVULGALACVZUJNW-UHFFFAOYSA-N
XLogP3.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2437655
7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3471855
10-sulfanylidene-11-[2-(1,3-thiazol-4-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63825517
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
10-sulfanylidene-11-(4,4,4-trifluorobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 115520993
4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one
CID 23937076
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
(7R)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433219
11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 4509069
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368

Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 713554) is 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=c1c2c3c(sc2[nH]c(=S)n1CCc1ccccc1)CCC3.
What is the InChIKey of 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is VULGALACVZUJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c20-16-14-12-7-4-8-13(12)22-15(14)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21).
What are the key properties of 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 328.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).