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

C27H23ClN4O3S — CID 20824188

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

5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824188) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 20824188
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: COC1c2c(NC(=O)c3ccc(Cl)s3)cccc2C(=O)N1Cc1cccc(CNc2ccccn2)c1
• InChI: InChI=1S/C27H23ClN4O3S/c1-35-27-24-19(8-5-9-20(24)31-25(33)21-11-12-22(28)36-21)26(34)32(27)16-18-7-4-6-17(14-18)15-30-23-10-2-3-13-29-23/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33)
• InChIKey: XRUIISMOLYZXPN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824188) is 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is COC1c2c(NC(=O)c3ccc(Cl)s3)cccc2C(=O)N1Cc1cccc(CNc2ccccn2)c1.

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

The InChIKey is XRUIISMOLYZXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-35-27-24-19(8-5-9-20(24)31-25(33)21-11-12-22(28)36-21)26(34)32(27)16-18-7-4-6-17(14-18)15-30-23-10-2-3-13-29-23/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33).

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

5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-methoxy-1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).