methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H25N3O3S — CID 51505737

About methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51505737) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51505737
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1
• InChI: InChI=1S/C25H25N3O3S/c1-14-22(25(30)31-3)24(23-18(27-14)8-6-10-20(23)29)21-11-16(15(2)32-21)12-28-13-26-17-7-4-5-9-19(17)28/h4-5,7,9,11,13,24,27H,6,8,10,12H2,1-3H3/t24-/m1/s1
• InChIKey: VKZVOBHILZKOID-XMMPIXPASA-N
• XLogP: 4.60
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51505737) is methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1.

What is the InChIKey of methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is VKZVOBHILZKOID-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-14-22(25(30)31-3)24(23-18(27-14)8-6-10-20(23)29)21-11-16(15(2)32-21)12-28-13-26-17-7-4-5-9-19(17)28/h4-5,7,9,11,13,24,27H,6,8,10,12H2,1-3H3/t24-/m1/s1.

What are the key properties of methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51505737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).