methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate

C27H27N7O3S2 — CID 139628176

About methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate (PubChem CID 139628176) has the molecular formula C27H27N7O3S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 139628176
• Molecular Formula: C27H27N7O3S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.16
• IUPAC Name: methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(C(=O)N(Cc2ccc(-c3cccs3)s2)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C27H27N7O3S2/c1-3-4-7-24-28-15-21(33(24)16-18-8-10-19(11-9-18)26(36)37-2)25(35)34(27-29-31-32-30-27)17-20-12-13-23(39-20)22-6-5-14-38-22/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,29,30,31,32)
• InChIKey: IPUFNDZPRPYHES-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate (CID 139628176) is methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(C(=O)N(Cc2ccc(-c3cccs3)s2)c2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is IPUFNDZPRPYHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S2/c1-3-4-7-24-28-15-21(33(24)16-18-8-10-19(11-9-18)26(36)37-2)25(35)34(27-29-31-32-30-27)17-20-12-13-23(39-20)22-6-5-14-38-22/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,29,30,31,32).

What are the key properties of methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 561.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 139628176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).