N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide

C31H30N4O4S — CID 3344774

About N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide

N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide (PubChem CID 3344774) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide
• PubChem CID: 3344774
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccs3)c2)cc1
• InChI: InChI=1S/C31H30N4O4S/c1-39-24-10-7-20(8-11-24)16-32-30(37)22-9-12-27(25(15-22)33-31(38)28-5-3-13-40-28)34-17-21-14-23(19-34)26-4-2-6-29(36)35(26)18-21/h2-13,15,21,23H,14,16-19H2,1H3,(H,32,37)(H,33,38)
• InChIKey: JUWUQQQMPZJAQZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide (CID 3344774) is N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccs3)c2)cc1.

What is the InChIKey of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide?

The InChIKey is JUWUQQQMPZJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-39-24-10-7-20(8-11-24)16-32-30(37)22-9-12-27(25(15-22)33-31(38)28-5-3-13-40-28)34-17-21-14-23(19-34)26-4-2-6-29(36)35(26)18-21/h2-13,15,21,23H,14,16-19H2,1H3,(H,32,37)(H,33,38).

What are the key properties of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide?

N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3344774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).