N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

C29H23ClN2O2S — CID 134611533

About N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (PubChem CID 134611533) has the molecular formula C29H23ClN2O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
• PubChem CID: 134611533
• Molecular Formula: C29H23ClN2O2S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.12
• IUPAC Name: N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1csc2cc(Cl)ccc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
• InChI: InChI=1S/C29H23ClN2O2S/c30-25-11-12-26-24(19-35-27(26)16-25)17-31-29(34)23-5-3-4-22(15-23)14-20-7-9-21(10-8-20)18-32-13-2-1-6-28(32)33/h1-13,15-16,19H,14,17-18H2,(H,31,34)
• InChIKey: VXLDLGUIMADSGG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The IUPAC name of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (CID 134611533) is N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The canonical SMILES for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is O=C(NCc1csc2cc(Cl)ccc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1.

What is the InChIKey of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

The InChIKey is VXLDLGUIMADSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2S/c30-25-11-12-26-24(19-35-27(26)16-25)17-31-29(34)23-5-3-4-22(15-23)14-20-7-9-21(10-8-20)18-32-13-2-1-6-28(32)33/h1-13,15-16,19H,14,17-18H2,(H,31,34).

What are the key properties of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?

N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 134611533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).