3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one

C26H21ClN4O3S2 — CID 133081228

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one (PubChem CID 133081228) has the molecular formula C26H21ClN4O3S2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
• PubChem CID: 133081228
• Molecular Formula: C26H21ClN4O3S2
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.07
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
• SMILES: COc1ccccc1C(=O)n1nc(-c2cccn(Cc3cccs3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C26H21ClN4O3S2/c1-34-22-9-3-2-7-20(22)26(33)31-24(28-15-17-10-11-23(27)36-17)14-21(29-31)19-8-4-12-30(25(19)32)16-18-6-5-13-35-18/h2-14,28H,15-16H2,1H3
• InChIKey: PLXPSGQFWRNBPF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one (CID 133081228) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one is COc1ccccc1C(=O)n1nc(-c2cccn(Cc3cccs3)c2=O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

The InChIKey is PLXPSGQFWRNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S2/c1-34-22-9-3-2-7-20(22)26(33)31-24(28-15-17-10-11-23(27)36-17)14-21(29-31)19-8-4-12-30(25(19)32)16-18-6-5-13-35-18/h2-14,28H,15-16H2,1H3.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one has a molecular weight of 537.07 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).