2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C23H22N3O3S+ — CID 7095772

About 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7095772) has the molecular formula C23H22N3O3S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
• PubChem CID: 7095772
• Molecular Formula: C23H22N3O3S+
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
• SMILES: C[NH+]1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C23H21N3O3S/c1-26-12-11-17-18(13-26)30-23(19(17)21(24)28)25-22(29)16-9-7-15(8-10-16)20(27)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,24,28)(H,25,29)/p+1
• InChIKey: MZHJRXSUBOAJNM-UHFFFAOYSA-O
• XLogP: 1.90
• TPSA: 93.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?

The IUPAC name of 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7095772) is 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

What is the SMILES notation for 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?

The canonical SMILES for 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is C[NH+]1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1.

What is the InChIKey of 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?

The InChIKey is MZHJRXSUBOAJNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O3S/c1-26-12-11-17-18(13-26)30-23(19(17)21(24)28)25-22(29)16-9-7-15(8-10-16)20(27)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,24,28)(H,25,29)/p+1.

What are the key properties of 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?

2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7095772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).