2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid

C69H68N10O8S3 — CID 163866070

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid (PubChem CID 163866070) has the molecular formula C69H68N10O8S3 and a molecular weight of 1261.57 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 163866070
• Molecular Formula: C69H68N10O8S3
• Molecular Weight: 1261.57 g/mol
• Exact Mass: 1260.44
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Cn1cnc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc21.Cn1cnc2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc21.Cn1cnc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C25H25N3O3S.C20H17N3OS.C15H18N2O2S.C9H8N2O2/c1-25(2,3)31-24(30)27-19-9-7-17(23-6-5-11-32-23)12-18(19)14-22(29)16-8-10-21-20(13-16)26-15-28(21)4;1-23-12-22-17-10-13(5-7-18(17)23)19(24)11-15-9-14(4-6-16(15)21)20-3-2-8-25-20;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h5-13,15H,14H2,1-4H3,(H,27,30);2-10,12H,11,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);2-5H,1H3,(H,12,13)
• InChIKey: PGSNUESCIVNSJI-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 253.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.57
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid (CID 163866070) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Cn1cnc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc21.Cn1cnc2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc21.Cn1cnc2cc(C(=O)O)ccc21.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid?

The InChIKey is PGSNUESCIVNSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C20H17N3OS.C15H18N2O2S.C9H8N2O2/c1-25(2,3)31-24(30)27-19-9-7-17(23-6-5-11-32-23)12-18(19)14-22(29)16-8-10-21-20(13-16)26-15-28(21)4;1-23-12-22-17-10-13(5-7-18(17)23)19(24)11-15-9-14(4-6-16(15)21)20-3-2-8-25-20;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h5-13,15H,14H2,1-4H3,(H,27,30);2-10,12H,11,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);2-5H,1H3,(H,12,13).

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 1261.57 g/mol, XLogP of 16.00, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 163866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).