(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one

C16H11N7OS — CID 30464930

IUPAC(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one
SMILESO=c1c2cnc3ncnn3c2cc2n1NC(=S)N[C@H]2c1ccccc1
InChIInChI=1S/C16H11N7OS/c24-14-10-7-17-15-18-8-19-23(15)11(10)6-12-13(9-4-2-1-3-5-9)20-16(25)21-22(12)14/h1-8,13H,(H2,20,21,25)/t13-/m0/s1
InChIKeyISNDGLLVFJUXCC-ZDUSSCGKSA-N
MW349.38 g/mol
LogP0.96
Rot. Bonds1

About (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one

(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one (PubChem CID 30464930) has the molecular formula C16H11N7OS and a molecular weight of 349.38 g/mol. Its IUPAC name is (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one.

Molecular Properties

Compound Name(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one
PubChem CID30464930
Molecular FormulaC16H11N7OS
Molecular Weight349.38 g/mol
Exact Mass349.07
IUPAC Name(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one
SMILESO=c1c2cnc3ncnn3c2cc2n1NC(=S)N[C@H]2c1ccccc1
InChIInChI=1S/C16H11N7OS/c24-14-10-7-17-15-18-8-19-23(15)11(10)6-12-13(9-4-2-1-3-5-9)20-16(25)21-22(12)14/h1-8,13H,(H2,20,21,25)/t13-/m0/s1
InChIKeyISNDGLLVFJUXCC-ZDUSSCGKSA-N
XLogP0.96
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one?
The IUPAC name of (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one (CID 30464930) is (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one.
What is the SMILES notation for (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one?
The canonical SMILES for (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one is O=c1c2cnc3ncnn3c2cc2n1NC(=S)N[C@H]2c1ccccc1.
What is the InChIKey of (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one?
The InChIKey is ISNDGLLVFJUXCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11N7OS/c24-14-10-7-17-15-18-8-19-23(15)11(10)6-12-13(9-4-2-1-3-5-9)20-16(25)21-22(12)14/h1-8,13H,(H2,20,21,25)/t13-/m0/s1.
What are the key properties of (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one?
(7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one has a molecular weight of 349.38 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-phenyl-5-sulfanylidene-3,4,6,11,12,14,16-heptazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),8,12,14,16-pentaen-2-one is sourced from PubChem (CID 30464930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).