4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one

C31H31ClN4O4S2 — CID 118960102

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one (PubChem CID 118960102) has the molecular formula C31H31ClN4O4S2 and a molecular weight of 623.20 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one
• PubChem CID: 118960102
• Molecular Formula: C31H31ClN4O4S2
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.15
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one
• SMILES: COCC(C)(C)C(=O)n1nc(-c2cc(-c3ccccc3)n(Cc3cccs3)c(=O)c2)c(OC)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C31H31ClN4O4S2/c1-31(2,19-39-3)30(38)36-29(33-17-22-12-13-25(32)42-22)28(40-4)27(34-36)21-15-24(20-9-6-5-7-10-20)35(26(37)16-21)18-23-11-8-14-41-23/h5-16,33H,17-19H2,1-4H3
• InChIKey: PKJCIYJOIIUPPW-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one (CID 118960102) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one is COCC(C)(C)C(=O)n1nc(-c2cc(-c3ccccc3)n(Cc3cccs3)c(=O)c2)c(OC)c1NCc1ccc(Cl)s1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one?

The InChIKey is PKJCIYJOIIUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S2/c1-31(2,19-39-3)30(38)36-29(33-17-22-12-13-25(32)42-22)28(40-4)27(34-36)21-15-24(20-9-6-5-7-10-20)35(26(37)16-21)18-23-11-8-14-41-23/h5-16,33H,17-19H2,1-4H3.

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one has a molecular weight of 623.20 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-6-phenyl-1-(thiophen-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 118960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).