6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one

C28H28ClN5O6S — CID 145048270

About 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one (PubChem CID 145048270) has the molecular formula C28H28ClN5O6S and a molecular weight of 598.08 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
• PubChem CID: 145048270
• Molecular Formula: C28H28ClN5O6S
• Molecular Weight: 598.08 g/mol
• Exact Mass: 597.14
• IUPAC Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
• SMILES: COc1ccc(=O)n(CC(=O)N2CCOCC2)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cccc(CO)c2)n1
• InChI: InChI=1S/C28H28ClN5O6S/c1-39-22-6-8-25(36)33(16-26(37)32-9-11-40-12-10-32)27(22)21-14-24(30-15-20-5-7-23(29)41-20)34(31-21)28(38)19-4-2-3-18(13-19)17-35/h2-8,13-14,30,35H,9-12,15-17H2,1H3
• InChIKey: ATKULVRUTWOPPK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 127.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.08
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one (CID 145048270) is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one.

What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one is COc1ccc(=O)n(CC(=O)N2CCOCC2)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cccc(CO)c2)n1.

What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The InChIKey is ATKULVRUTWOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O6S/c1-39-22-6-8-25(36)33(16-26(37)32-9-11-40-12-10-32)27(22)21-14-24(30-15-20-5-7-23(29)41-20)34(31-21)28(38)19-4-2-3-18(13-19)17-35/h2-8,13-14,30,35H,9-12,15-17H2,1H3.

What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one has a molecular weight of 598.08 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-[3-(hydroxymethyl)benzoyl]pyrazol-3-yl]-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one is sourced from PubChem (CID 145048270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).