N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate

C56H48F6N12O7S2 — CID 157461133

IUPACN-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C27H21F3N6O3S.C18H19N3O.C11H8F3N3O3S/c1-14-7-8-17(34-22(37)15-5-4-6-16(11-15)26(2,3)13-31)12-18(14)35-23(38)21-19(36-25(39)27(28,29)30)20-24(40-21)33-10-9-32-20;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;1-2-20-9(18)7-5(17-10(19)11(12,13)14)6-8(21-7)16-4-3-15-6/h4-12H,1-3H3,(H,34,37)(H,35,38)(H,36,39);4-10H,20H2,1-3H3,(H,21,22);3-4H,2H2,1H3,(H,17,19)
InChIKeyBTXXOISRSJQANK-UHFFFAOYSA-N
MW1179.20 g/mol
LogP11.81
Rot. Bonds12

About N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate (PubChem CID 157461133) has the molecular formula C56H48F6N12O7S2 and a molecular weight of 1179.20 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate
PubChem CID157461133
Molecular FormulaC56H48F6N12O7S2
Molecular Weight1179.20 g/mol
Exact Mass1178.31
IUPAC NameN-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C27H21F3N6O3S.C18H19N3O.C11H8F3N3O3S/c1-14-7-8-17(34-22(37)15-5-4-6-16(11-15)26(2,3)13-31)12-18(14)35-23(38)21-19(36-25(39)27(28,29)30)20-24(40-21)33-10-9-32-20;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;1-2-20-9(18)7-5(17-10(19)11(12,13)14)6-8(21-7)16-4-3-15-6/h4-12H,1-3H3,(H,34,37)(H,35,38)(H,36,39);4-10H,20H2,1-3H3,(H,21,22);3-4H,2H2,1H3,(H,17,19)
InChIKeyBTXXOISRSJQANK-UHFFFAOYSA-N
XLogP11.81
TPSA296.96 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.20
LogP ≤ 511.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate with MolForge

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Related Compounds

N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;7-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;7-aminothieno[2,3-b]pyrazine-6-carboxylic acid
CID 158731201
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
CID 160511390
Ethyl 7-[[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]amino]thieno[2,3-b]pyrazine-6-carboxylate
CID 4413827
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 160582957
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate
CID 160749586
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;6-(bromomethyl)thieno[2,3-b]pyrazine;3-(2-cyanopropan-2-yl)-N-[4-methyl-3-(thieno[2,3-b]pyrazin-6-ylmethylamino)phenyl]benzamide;ethyl thieno[2,3-b]pyrazine-6-carboxylate;thieno[2,3-b]pyrazine-6-carboxylic acid;thieno[2,3-b]pyrazin-6-ylmethanol;hydrochloride
CID 161475976
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
CID 162091298
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(2-cyanopropan-2-yl)benzoic acid;N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoylamino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 162132543

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The IUPAC name of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate (CID 157461133) is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate is CCOC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.
What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The InChIKey is BTXXOISRSJQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3S.C18H19N3O.C11H8F3N3O3S/c1-14-7-8-17(34-22(37)15-5-4-6-16(11-15)26(2,3)13-31)12-18(14)35-23(38)21-19(36-25(39)27(28,29)30)20-24(40-21)33-10-9-32-20;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;1-2-20-9(18)7-5(17-10(19)11(12,13)14)6-8(21-7)16-4-3-15-6/h4-12H,1-3H3,(H,34,37)(H,35,38)(H,36,39);4-10H,20H2,1-3H3,(H,21,22);3-4H,2H2,1H3,(H,17,19).
What are the key properties of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate?
N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate has a molecular weight of 1179.20 g/mol, XLogP of 11.81, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate is sourced from PubChem (CID 157461133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).