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

C26H21ClN4O3S — CID 20824141

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

5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824141) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 20824141
• Molecular Formula: C26H21ClN4O3S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.10
• IUPAC Name: 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNc3ccccn3)c1)C2O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H21ClN4O3S/c27-21-11-10-20(35-21)24(32)30-19-8-4-7-18-23(19)26(34)31(25(18)33)15-17-6-3-5-16(13-17)14-29-22-9-1-2-12-28-22/h1-13,25,33H,14-15H2,(H,28,29)(H,30,32)
• InChIKey: WVEJQQHDKIQOQY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824141) is 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNc3ccccn3)c1)C2O)c1ccc(Cl)s1.

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

The InChIKey is WVEJQQHDKIQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c27-21-11-10-20(35-21)24(32)30-19-8-4-7-18-23(19)26(34)31(25(18)33)15-17-6-3-5-16(13-17)14-29-22-9-1-2-12-28-22/h1-13,25,33H,14-15H2,(H,28,29)(H,30,32).

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

5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 505.00 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).