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

C27H27N3OS2 — CID 92873394

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

(7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873394) has the molecular formula C27H27N3OS2 and a molecular weight of 473.67 g/mol. Its IUPAC name is (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873394
• Molecular Formula: C27H27N3OS2
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.16
• IUPAC Name: (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccs1
• InChI: InChI=1S/C27H27N3OS2/c1-2-18-9-3-5-11-21(18)28-27(31)30-17-20-19-10-4-6-13-23(19)33-26(20)29-15-7-12-22(29)25(30)24-14-8-16-32-24/h3,5,7-9,11-12,14-16,25H,2,4,6,10,13,17H2,1H3,(H,28,31)/t25-/m0/s1
• InChIKey: DRZVZPIHPPTRNO-VWLOTQADSA-N
• XLogP: 7.18
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873394) is (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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)-N-(2-ethylphenyl)-7-thiophen-2-yl-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)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccs1.

What is the InChIKey of (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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 DRZVZPIHPPTRNO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3OS2/c1-2-18-9-3-5-11-21(18)28-27(31)30-17-20-19-10-4-6-13-23(19)33-26(20)29-15-7-12-22(29)25(30)24-14-8-16-32-24/h3,5,7-9,11-12,14-16,25H,2,4,6,10,13,17H2,1H3,(H,28,31)/t25-/m0/s1.

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

(7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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 473.67 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-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 92873394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).