3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane

C96H74Cl5N15O15S5 — CID 167650900

About 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane

3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane (PubChem CID 167650900) has the molecular formula C96H74Cl5N15O15S5 and a molecular weight of 2015.34 g/mol. Its IUPAC name is 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane.

Molecular Properties

• Compound Name: 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane
• PubChem CID: 167650900
• Molecular Formula: C96H74Cl5N15O15S5
• Molecular Weight: 2015.34 g/mol
• Exact Mass: 2011.25
• IUPAC Name: 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C.Cn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.Cn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2ccc(C(N)=O)cc21
• InChI: InChI=1S/2C20H16ClN3O3S.C19H14ClN3O3S.2C18H12ClN3O3S.CH4/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-9-10(18(22)25)7-8-13(12)24(19)2;1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-8-7-10(18(22)25)9-13(12)24(19)2;1-2-26-19(25)16-15(14-10(20)4-3-5-13(14)27-16)18-22-11-7-6-9(17(21)24)8-12(11)23-18;1-22-11-6-5-8(16(20)23)7-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25;1-22-11-7-8(16(20)23)5-6-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25;/h2*4-9H,3H2,1-2H3,(H2,22,25);3-8H,2H2,1H3,(H2,21,24)(H,22,23);2*2-7H,1H3,(H2,20,23)(H,24,25);1H4
• InChIKey: QOHNJRUDOXENSS-UHFFFAOYSA-N
• XLogP: 21.59
• TPSA: 468.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.34
LogP ≤ 5	21.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane?

The IUPAC name of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane (CID 167650900) is 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane.

What is the SMILES notation for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane?

The canonical SMILES for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane is C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C.Cn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.Cn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2ccc(C(N)=O)cc21.

What is the InChIKey of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane?

The InChIKey is QOHNJRUDOXENSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClN3O3S.C19H14ClN3O3S.2C18H12ClN3O3S.CH4/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-9-10(18(22)25)7-8-13(12)24(19)2;1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-8-7-10(18(22)25)9-13(12)24(19)2;1-2-26-19(25)16-15(14-10(20)4-3-5-13(14)27-16)18-22-11-7-6-9(17(21)24)8-12(11)23-18;1-22-11-6-5-8(16(20)23)7-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25;1-22-11-7-8(16(20)23)5-6-10(11)21-17(22)14-13-9(19)3-2-4-12(13)26-15(14)18(24)25;/h2*4-9H,3H2,1-2H3,(H2,22,25);3-8H,2H2,1H3,(H2,21,24)(H,22,23);2*2-7H,1H3,(H2,20,23)(H,24,25);1H4.

What are the key properties of 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane?

3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane has a molecular weight of 2015.34 g/mol, XLogP of 21.59, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane is sourced from PubChem (CID 167650900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).