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

C28H26ClN3OS — CID 92873315

About (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873315) has the molecular formula C28H26ClN3OS and a molecular weight of 488.06 g/mol. Its IUPAC name is (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873315
• Molecular Formula: C28H26ClN3OS
• Molecular Weight: 488.06 g/mol
• Exact Mass: 487.15
• IUPAC Name: (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H26ClN3OS/c1-18-8-2-4-12-23(18)30-28(33)32-17-22-21-11-3-5-14-25(21)34-27(22)31-15-7-13-24(31)26(32)19-9-6-10-20(29)16-19/h2,4,6-10,12-13,15-16,26H,3,5,11,14,17H2,1H3,(H,30,33)/t26-/m0/s1
• InChIKey: DJPDCHGFEXVPAV-SANMLTNESA-N
• XLogP: 7.52
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.06
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873315) is (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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 DJPDCHGFEXVPAV-SANMLTNESA-N. The full InChI is InChI=1S/C28H26ClN3OS/c1-18-8-2-4-12-23(18)30-28(33)32-17-22-21-11-3-5-14-25(21)34-27(22)31-15-7-13-24(31)26(32)19-9-6-10-20(29)16-19/h2,4,6-10,12-13,15-16,26H,3,5,11,14,17H2,1H3,(H,30,33)/t26-/m0/s1.

What are the key properties of (7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-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-(2-methylphenyl)-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 488.06 g/mol, XLogP of 7.52, 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-(2-methylphenyl)-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 92873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).