(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C27H24ClN3OS — CID 92873311

About (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873311) has the molecular formula C27H24ClN3OS and a molecular weight of 474.03 g/mol. Its IUPAC name is (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873311
• Molecular Formula: C27H24ClN3OS
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.13
• IUPAC Name: (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: O=C(Nc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN3OS/c28-19-9-6-8-18(16-19)25-23-13-7-15-30(23)26-22(21-12-4-5-14-24(21)33-26)17-31(25)27(32)29-20-10-2-1-3-11-20/h1-3,6-11,13,15-16,25H,4-5,12,14,17H2,(H,29,32)/t25-/m0/s1
• InChIKey: VNPHLYSPNJZVRJ-VWLOTQADSA-N
• XLogP: 7.21
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873311) is (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(Nc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is VNPHLYSPNJZVRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24ClN3OS/c28-19-9-6-8-18(16-19)25-23-13-7-15-30(23)26-22(21-12-4-5-14-24(21)33-26)17-31(25)27(32)29-20-10-2-1-3-11-20/h1-3,6-11,13,15-16,25H,4-5,12,14,17H2,(H,29,32)/t25-/m0/s1.

What are the key properties of (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 474.03 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92873311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).