1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane

C95H85Cl3F8N10O15S4 — CID 159949309

IUPAC1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane
SMILESCC(=O)CC#N.CC(=O)c1nc2ccccc2n1C(F)F.CC(C)(C)O.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1CC(=O)c1cc2ccccc2o1.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1N.ClCCl.O=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.O=C(Cl)c1cc2ccccc2o1.S
InChIInChI=1S/C27H22F2N2O4S.C23H14F2N2O4S.C17H17F2N3O2S.C10H8F2N2O.C9H5ClO2.C4H5NO.C4H10O.CH2Cl2.H2S/c1-27(2,3)35-25(33)23-16(24-30-17-9-5-6-10-18(17)31(24)26(28)29)14-36-22(23)13-19(32)21-12-15-8-4-7-11-20(15)34-21;24-23(25)27-15-7-3-2-6-14(15)26-21(27)13-11-32-19(20(13)22(29)30)10-16(28)18-9-12-5-1-4-8-17(12)31-18;1-17(2,3)24-15(23)12-9(8-25-13(12)20)14-21-10-6-4-5-7-11(10)22(14)16(18)19;1-6(15)9-13-7-4-2-3-5-8(7)14(9)10(11)12;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-4(6)2-3-5;1-4(2,3)5;2-1-3;/h4-12,14,26H,13H2,1-3H3;1-9,11,23H,10H2,(H,29,30);4-8,16H,20H2,1-3H3;2-5,10H,1H3;1-5H;2H2,1H3;5H,1-3H3;1H2;1H2
InChIKeyOBXAEHBYGQZZMB-UHFFFAOYSA-N
MW1993.39 g/mol
LogP26.26
Rot. Bonds19

About 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane

1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane (PubChem CID 159949309) has the molecular formula C95H85Cl3F8N10O15S4 and a molecular weight of 1993.39 g/mol. Its IUPAC name is 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane.

Molecular Properties

Compound Name1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane
PubChem CID159949309
Molecular FormulaC95H85Cl3F8N10O15S4
Molecular Weight1993.39 g/mol
Exact Mass1990.40
IUPAC Name1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane
SMILESCC(=O)CC#N.CC(=O)c1nc2ccccc2n1C(F)F.CC(C)(C)O.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1CC(=O)c1cc2ccccc2o1.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1N.ClCCl.O=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.O=C(Cl)c1cc2ccccc2o1.S
InChIInChI=1S/C27H22F2N2O4S.C23H14F2N2O4S.C17H17F2N3O2S.C10H8F2N2O.C9H5ClO2.C4H5NO.C4H10O.CH2Cl2.H2S/c1-27(2,3)35-25(33)23-16(24-30-17-9-5-6-10-18(17)31(24)26(28)29)14-36-22(23)13-19(32)21-12-15-8-4-7-11-20(15)34-21;24-23(25)27-15-7-3-2-6-14(15)26-21(27)13-11-32-19(20(13)22(29)30)10-16(28)18-9-12-5-1-4-8-17(12)31-18;1-17(2,3)24-15(23)12-9(8-25-13(12)20)14-21-10-6-4-5-7-11(10)22(14)16(18)19;1-6(15)9-13-7-4-2-3-5-8(7)14(9)10(11)12;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-4(6)2-3-5;1-4(2,3)5;2-1-3;/h4-12,14,26H,13H2,1-3H3;1-9,11,23H,10H2,(H,29,30);4-8,16H,20H2,1-3H3;2-5,10H,1H3;1-5H;2H2,1H3;5H,1-3H3;1H2;1H2
InChIKeyOBXAEHBYGQZZMB-UHFFFAOYSA-N
XLogP26.26
TPSA355.99 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.39
LogP ≤ 526.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane?
The IUPAC name of 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane (CID 159949309) is 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane.
What is the SMILES notation for 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane?
The canonical SMILES for 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane is CC(=O)CC#N.CC(=O)c1nc2ccccc2n1C(F)F.CC(C)(C)O.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1CC(=O)c1cc2ccccc2o1.CC(C)(C)OC(=O)c1c(-c2nc3ccccc3n2C(F)F)csc1N.ClCCl.O=C(Cc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.O=C(Cl)c1cc2ccccc2o1.S.
What is the InChIKey of 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane?
The InChIKey is OBXAEHBYGQZZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4S.C23H14F2N2O4S.C17H17F2N3O2S.C10H8F2N2O.C9H5ClO2.C4H5NO.C4H10O.CH2Cl2.H2S/c1-27(2,3)35-25(33)23-16(24-30-17-9-5-6-10-18(17)31(24)26(28)29)14-36-22(23)13-19(32)21-12-15-8-4-7-11-20(15)34-21;24-23(25)27-15-7-3-2-6-14(15)26-21(27)13-11-32-19(20(13)22(29)30)10-16(28)18-9-12-5-1-4-8-17(12)31-18;1-17(2,3)24-15(23)12-9(8-25-13(12)20)14-21-10-6-4-5-7-11(10)22(14)16(18)19;1-6(15)9-13-7-4-2-3-5-8(7)14(9)10(11)12;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-4(6)2-3-5;1-4(2,3)5;2-1-3;/h4-12,14,26H,13H2,1-3H3;1-9,11,23H,10H2,(H,29,30);4-8,16H,20H2,1-3H3;2-5,10H,1H3;1-5H;2H2,1H3;5H,1-3H3;1H2;1H2.
What are the key properties of 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane?
1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane has a molecular weight of 1993.39 g/mol, XLogP of 26.26, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-carbonyl chloride;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;tert-butyl 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylate;dichloromethane;1-[1-(difluoromethyl)benzimidazol-2-yl]ethanone;2-methylpropan-2-ol;3-oxobutanenitrile;sulfane is sourced from PubChem (CID 159949309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).