N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole

C60H46F18N6O2S6 — CID 158589345

IUPACN-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)N(C)c2ccc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/2C20H16F6N2OS2.C20H14F6N2S2/c1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28(2)14-7-5-10(8-13(14)27)19(21,22)23;1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28-14-8-10(19(21,22)23)5-7-13(14)27-2;1-3-29-16-12-6-4-11(20(24,25)26)9-15(12)30-17(16)18-27-13-8-10(19(21,22)23)5-7-14(13)28(18)2/h4-9H,3,27H2,1-2H3;4-9,27H,3H2,1-2H3,(H,28,29);4-9H,3H2,1-2H3
InChIKeyHUGDDVJNALUGPC-UHFFFAOYSA-N
MW1417.43 g/mol
LogP21.86
Rot. Bonds12

About N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole

N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole (PubChem CID 158589345) has the molecular formula C60H46F18N6O2S6 and a molecular weight of 1417.43 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole
PubChem CID158589345
Molecular FormulaC60H46F18N6O2S6
Molecular Weight1417.43 g/mol
Exact Mass1416.17
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)N(C)c2ccc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/2C20H16F6N2OS2.C20H14F6N2S2/c1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28(2)14-7-5-10(8-13(14)27)19(21,22)23;1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28-14-8-10(19(21,22)23)5-7-13(14)27-2;1-3-29-16-12-6-4-11(20(24,25)26)9-15(12)30-17(16)18-27-13-8-10(19(21,22)23)5-7-14(13)28(18)2/h4-9H,3,27H2,1-2H3;4-9,27H,3H2,1-2H3,(H,28,29);4-9H,3H2,1-2H3
InChIKeyHUGDDVJNALUGPC-UHFFFAOYSA-N
XLogP21.86
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.43
LogP ≤ 521.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole with MolForge

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
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N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-[2-(methylamino)-2-oxoethyl]benzamide
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[4-(2-phenylethyl)piperazin-1-yl]-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanone
CID 44524082
N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44524106
N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
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CID 127048427
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
CID 45240138
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(thiophen-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 70032299
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70032599
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70033141
(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 88976501

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole (CID 158589345) is N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole is CCSc1c(-c2nc3cc(C(F)(F)F)ccc3n2C)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)N(C)c2ccc(C(F)(F)F)cc2N)sc2cc(C(F)(F)F)ccc12.CCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is HUGDDVJNALUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16F6N2OS2.C20H14F6N2S2/c1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28(2)14-7-5-10(8-13(14)27)19(21,22)23;1-3-30-16-12-6-4-11(20(24,25)26)9-15(12)31-17(16)18(29)28-14-8-10(19(21,22)23)5-7-13(14)27-2;1-3-29-16-12-6-4-11(20(24,25)26)9-15(12)30-17(16)18-27-13-8-10(19(21,22)23)5-7-14(13)28(18)2/h4-9H,3,27H2,1-2H3;4-9,27H,3H2,1-2H3,(H,28,29);4-9H,3H2,1-2H3.
What are the key properties of N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole?
N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 1417.43 g/mol, XLogP of 21.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 158589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).