N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide

C31H29ClN4O5S — CID 98350944

About N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide

N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide (PubChem CID 98350944) has the molecular formula C31H29ClN4O5S and a molecular weight of 605.12 g/mol. Its IUPAC name is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 98350944
• Molecular Formula: C31H29ClN4O5S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide
• SMILES: COc1cc(OC)c(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3cccs3)c2)cc1Cl
• InChI: InChI=1S/C31H29ClN4O5S/c1-40-26-14-27(41-2)23(13-21(26)32)34-30(38)19-8-9-25(22(12-19)33-31(39)28-6-4-10-42-28)35-15-18-11-20(17-35)24-5-3-7-29(37)36(24)16-18/h3-10,12-14,18,20H,11,15-17H2,1-2H3,(H,33,39)(H,34,38)/t18-,20+/m1/s1
• InChIKey: ZYKOBRBKPPOQEB-QUCCMNQESA-N
• XLogP: 5.71
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide (CID 98350944) is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide is COc1cc(OC)c(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3cccs3)c2)cc1Cl.

What is the InChIKey of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is ZYKOBRBKPPOQEB-QUCCMNQESA-N. The full InChI is InChI=1S/C31H29ClN4O5S/c1-40-26-14-27(41-2)23(13-21(26)32)34-30(38)19-8-9-25(22(12-19)33-31(39)28-6-4-10-42-28)35-15-18-11-20(17-35)24-5-3-7-29(37)36(24)16-18/h3-10,12-14,18,20H,11,15-17H2,1-2H3,(H,33,39)(H,34,38)/t18-,20+/m1/s1.

What are the key properties of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide?

N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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 605.12 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-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 98350944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).