methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H33N3O5S2 — CID 23914612

About methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23914612) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 23914612
• Molecular Formula: C31H33N3O5S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.19
• IUPAC Name: methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)sc2c1CCC(C)C2
• InChI: InChI=1S/C31H33N3O5S2/c1-17-6-15-23-24(16-17)41-29(25(23)30(36)39-5)34-28(35)18(2)40-31-32-26(19-7-11-21(37-3)12-8-19)27(33-31)20-9-13-22(38-4)14-10-20/h7-14,17-18H,6,15-16H2,1-5H3,(H,32,33)(H,34,35)
• InChIKey: ZGRDXUPXVYSTPH-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23914612) is methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZGRDXUPXVYSTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c1-17-6-15-23-24(16-17)41-29(25(23)30(36)39-5)34-28(35)18(2)40-31-32-26(19-7-11-21(37-3)12-8-19)27(33-31)20-9-13-22(38-4)14-10-20/h7-14,17-18H,6,15-16H2,1-5H3,(H,32,33)(H,34,35).

What are the key properties of methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 591.76 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23914612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).