4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide

C74H73N13O7S2 — CID 91155397

About 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide

4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide (PubChem CID 91155397) has the molecular formula C74H73N13O7S2 and a molecular weight of 1320.62 g/mol. Its IUPAC name is 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide
• PubChem CID: 91155397
• Molecular Formula: C74H73N13O7S2
• Molecular Weight: 1320.62 g/mol
• Exact Mass: 1319.52
• IUPAC Name: 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide
• SMILES: CC(=O)c1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nnn(C(C)(C)C)n5)ccc4n3C3CCCCC3)cc2)s1.CCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C38H38N6O4S.C36H35N7O3S/c1-23(45)33-18-19-34(49-33)30-16-12-26(37(46)47)20-27(30)22-48-29-14-10-24(11-15-29)36-39-31-21-25(35-40-42-44(41-35)38(2,3)4)13-17-32(31)43(36)28-8-6-5-7-9-28;1-3-37-36(45)25-11-15-29(33-18-17-32(47-33)22(2)44)26(19-25)21-46-28-13-9-23(10-14-28)35-38-30-20-24(34-39-41-42-40-34)12-16-31(30)43(35)27-7-5-4-6-8-27/h10-21,28H,5-9,22H2,1-4H3,(H,46,47);9-20,27H,3-8,21H2,1-2H3,(H,37,45)(H,39,40,41,42)
• InChIKey: GATZFBVULNDWHG-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 252.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.62
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?

The IUPAC name of 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide (CID 91155397) is 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide.

What is the SMILES notation for 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?

The canonical SMILES for 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide is CC(=O)c1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nnn(C(C)(C)C)n5)ccc4n3C3CCCCC3)cc2)s1.CCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

What is the InChIKey of 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?

The InChIKey is GATZFBVULNDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4S.C36H35N7O3S/c1-23(45)33-18-19-34(49-33)30-16-12-26(37(46)47)20-27(30)22-48-29-14-10-24(11-15-29)36-39-31-21-25(35-40-42-44(41-35)38(2,3)4)13-17-32(31)43(36)28-8-6-5-7-9-28;1-3-37-36(45)25-11-15-29(33-18-17-32(47-33)22(2)44)26(19-25)21-46-28-13-9-23(10-14-28)35-38-30-20-24(34-39-41-42-40-34)12-16-31(30)43(35)27-7-5-4-6-8-27/h10-21,28H,5-9,22H2,1-4H3,(H,46,47);9-20,27H,3-8,21H2,1-2H3,(H,37,45)(H,39,40,41,42).

What are the key properties of 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?

4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide has a molecular weight of 1320.62 g/mol, XLogP of 16.47, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-acetylthiophen-2-yl)-3-[[4-[5-(2-tert-butyltetrazol-5-yl)-1-cyclohexylbenzimidazol-2-yl]phenoxy]methyl]benzoic acid;4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide is sourced from PubChem (CID 91155397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).