N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide

C31H31N3O3S — CID 11386922

About N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide

N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide (PubChem CID 11386922) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide
• PubChem CID: 11386922
• Molecular Formula: C31H31N3O3S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide
• SMILES: COc1cc(C(=O)N2CCCC(N(C)C)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C31H31N3O3S/c1-33(2)26-14-9-18-34(27-17-19-38-29(26)27)31(36)22-15-16-25(28(20-22)37-3)32-30(35)24-13-8-7-12-23(24)21-10-5-4-6-11-21/h4-8,10-13,15-17,19-20,26H,9,14,18H2,1-3H3,(H,32,35)
• InChIKey: MKNXUJQNACYJMY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide?

The IUPAC name of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide (CID 11386922) is N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide?

The canonical SMILES for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide is COc1cc(C(=O)N2CCCC(N(C)C)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide?

The InChIKey is MKNXUJQNACYJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-33(2)26-14-9-18-34(27-17-19-38-29(26)27)31(36)22-15-16-25(28(20-22)37-3)32-30(35)24-13-8-7-12-23(24)21-10-5-4-6-11-21/h4-8,10-13,15-17,19-20,26H,9,14,18H2,1-3H3,(H,32,35).

What are the key properties of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide?

N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide has a molecular weight of 525.67 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]-2-methoxyphenyl]-2-phenylbenzamide is sourced from PubChem (CID 11386922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).