5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

C26H24ClN3O4S — CID 70311269

About 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 70311269) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 70311269
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: CC1(O)CCCN(c2cccc(CN3Cc4cccc(NC(=O)c5ccc(Cl)s5)c4C3=O)c2)C1=O
• InChI: InChI=1S/C26H24ClN3O4S/c1-26(34)11-4-12-30(25(26)33)18-7-2-5-16(13-18)14-29-15-17-6-3-8-19(22(17)24(29)32)28-23(31)20-9-10-21(27)35-20/h2-3,5-10,13,34H,4,11-12,14-15H2,1H3,(H,28,31)
• InChIKey: JLNHBCBHTAJUKM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 70311269) is 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is CC1(O)CCCN(c2cccc(CN3Cc4cccc(NC(=O)c5ccc(Cl)s5)c4C3=O)c2)C1=O.

What is the InChIKey of 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is JLNHBCBHTAJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-26(34)11-4-12-30(25(26)33)18-7-2-5-16(13-18)14-29-15-17-6-3-8-19(22(17)24(29)32)28-23(31)20-9-10-21(27)35-20/h2-3,5-10,13,34H,4,11-12,14-15H2,1H3,(H,28,31).

What are the key properties of 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70311269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).