N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23N3O2S — CID 26954653

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26954653) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26954653
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)c(=O)[nH]1
• InChI: InChI=1S/C21H23N3O2S/c1-13-11-14(2)23-19(25)16(13)12-22-20(26)18-15-7-3-4-8-17(15)27-21(18)24-9-5-6-10-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: IMBPSOYMUVDWMJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26954653) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)c(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is IMBPSOYMUVDWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-11-14(2)23-19(25)16(13)12-22-20(26)18-15-7-3-4-8-17(15)27-21(18)24-9-5-6-10-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,26)(H,23,25).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26954653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).