1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane

C76H72F2N10O11S4 — CID 160813146

About 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane

1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane (PubChem CID 160813146) has the molecular formula C76H72F2N10O11S4 and a molecular weight of 1467.73 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane
• PubChem CID: 160813146
• Molecular Formula: C76H72F2N10O11S4
• Molecular Weight: 1467.73 g/mol
• Exact Mass: 1466.42
• IUPAC Name: 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane
• SMILES: CC(=O)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)CC#N.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1CC(=O)c1cccc(F)c1.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1N.O=C(Cc1scc(-c2nc3ccccc3[nH]2)c1C(=O)O)c1cccc(F)c1.S
• InChI: InChI=1S/C24H21FN2O3S.C20H13FN2O3S.C16H17N3O2S.C9H8N2O.C7H11NO2.H2S/c1-24(2,3)30-23(29)21-16(22-26-17-9-4-5-10-18(17)27-22)13-31-20(21)12-19(28)14-7-6-8-15(25)11-14;21-12-5-3-4-11(8-12)16(24)9-17-18(20(25)26)13(10-27-17)19-22-14-6-1-2-7-15(14)23-19;1-16(2,3)21-15(20)12-9(8-22-13(12)17)14-18-10-6-4-5-7-11(10)19-14;1-6(12)9-10-7-4-2-3-5-8(7)11-9;1-7(2,3)10-6(9)4-5-8;/h4-11,13H,12H2,1-3H3,(H,26,27);1-8,10H,9H2,(H,22,23)(H,25,26);4-8H,17H2,1-3H3,(H,18,19);2-5H,1H3,(H,10,11);4H2,1-3H3;1H2
• InChIKey: SEOGBNQGRGPSEM-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 331.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.73
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane?

The IUPAC name of 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane (CID 160813146) is 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane is CC(=O)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)CC#N.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1CC(=O)c1cccc(F)c1.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1N.O=C(Cc1scc(-c2nc3ccccc3[nH]2)c1C(=O)O)c1cccc(F)c1.S.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane?

The InChIKey is SEOGBNQGRGPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S.C20H13FN2O3S.C16H17N3O2S.C9H8N2O.C7H11NO2.H2S/c1-24(2,3)30-23(29)21-16(22-26-17-9-4-5-10-18(17)27-22)13-31-20(21)12-19(28)14-7-6-8-15(25)11-14;21-12-5-3-4-11(8-12)16(24)9-17-18(20(25)26)13(10-27-17)19-22-14-6-1-2-7-15(14)23-19;1-16(2,3)21-15(20)12-9(8-22-13(12)17)14-18-10-6-4-5-7-11(10)19-14;1-6(12)9-10-7-4-2-3-5-8(7)11-9;1-7(2,3)10-6(9)4-5-8;/h4-11,13H,12H2,1-3H3,(H,26,27);1-8,10H,9H2,(H,22,23)(H,25,26);4-8H,17H2,1-3H3,(H,18,19);2-5H,1H3,(H,10,11);4H2,1-3H3;1H2.

What are the key properties of 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane?

1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane has a molecular weight of 1467.73 g/mol, XLogP of 17.31, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane is sourced from PubChem (CID 160813146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).