2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide

C26H27N3O2S2 — CID 25154950

About 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide

2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide (PubChem CID 25154950) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide
• PubChem CID: 25154950
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide
• SMILES: CC(C)C(Sc1nc2c(c(-c3cccs3)c1C#N)CCCCC2)C(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C26H27N3O2S2/c1-16(2)24(25(31)28-17-10-12-18(30)13-11-17)33-26-20(15-27)23(22-9-6-14-32-22)19-7-4-3-5-8-21(19)29-26/h6,9-14,16,24,30H,3-5,7-8H2,1-2H3,(H,28,31)
• InChIKey: JEXGPKDLQSRMRM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide?

The IUPAC name of 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide (CID 25154950) is 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide.

What is the SMILES notation for 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide?

The canonical SMILES for 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide is CC(C)C(Sc1nc2c(c(-c3cccs3)c1C#N)CCCCC2)C(=O)Nc1ccc(O)cc1.

What is the InChIKey of 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide?

The InChIKey is JEXGPKDLQSRMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-16(2)24(25(31)28-17-10-12-18(30)13-11-17)33-26-20(15-27)23(22-9-6-14-32-22)19-7-4-3-5-8-21(19)29-26/h6,9-14,16,24,30H,3-5,7-8H2,1-2H3,(H,28,31).

What are the key properties of 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide?

2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide has a molecular weight of 477.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 25154950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).