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

C24H23N3O4S — CID 42556719

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

methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 42556719) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 42556719
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1
• InChI: InChI=1S/C24H23N3O4S/c1-13-14(11-27-12-26-15-6-3-4-7-16(15)27)10-19(32-13)21-20-17(28)8-5-9-18(20)31-23(25)22(21)24(29)30-2/h3-4,6-7,10,12,21H,5,8-9,11,25H2,1-2H3/t21-/m0/s1
• InChIKey: OEXVNXHQVIXVAH-NRFANRHFSA-N
• XLogP: 3.92
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 42556719) is methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

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

The canonical SMILES for methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1.

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

The InChIKey is OEXVNXHQVIXVAH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-13-14(11-27-12-26-15-6-3-4-7-16(15)27)10-19(32-13)21-20-17(28)8-5-9-18(20)31-23(25)22(21)24(29)30-2/h3-4,6-7,10,12,21H,5,8-9,11,25H2,1-2H3/t21-/m0/s1.

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

methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 42556719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).