N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide

C31H24ClN3O4S — CID 17319362

About N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide (PubChem CID 17319362) has the molecular formula C31H24ClN3O4S and a molecular weight of 570.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide
• PubChem CID: 17319362
• Molecular Formula: C31H24ClN3O4S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.12
• IUPAC Name: N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1
• InChI: InChI=1S/C31H24ClN3O4S/c32-25-19-23(11-12-26(25)34-13-15-35(16-14-34)30(37)28-6-3-17-40-28)33-29(36)21-9-7-20(8-10-21)24-18-22-4-1-2-5-27(22)39-31(24)38/h1-12,17-19H,13-16H2,(H,33,36)
• InChIKey: IUSASMHCDMOPHQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide?

The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide (CID 17319362) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide.

What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide?

The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1.

What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide?

The InChIKey is IUSASMHCDMOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4S/c32-25-19-23(11-12-26(25)34-13-15-35(16-14-34)30(37)28-6-3-17-40-28)33-29(36)21-9-7-20(8-10-21)24-18-22-4-1-2-5-27(22)39-31(24)38/h1-12,17-19H,13-16H2,(H,33,36).

What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide?

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 570.07 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 17319362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).