3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C33H20F6N6O4S3 — CID 176545284

IUPAC3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(N)=O)sc3n2)cc1.NC(=O)c1sc2nc(-c3ccc(=C=O)c(=C=O)c3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H8F3N3O3S.C16H12F3N3OS2/c18-17(19,20)10-4-11(7-1-2-8(5-24)9(3-7)6-25)23-16-12(10)13(21)14(27-16)15(22)26;1-24-8-4-2-7(3-5-8)10-6-9(16(17,18)19)11-12(20)13(14(21)23)25-15(11)22-10/h1-4H,21H2,(H2,22,26);2-6H,20H2,1H3,(H2,21,23)
InChIKeyNDVVHDWXGYRIGA-UHFFFAOYSA-N
MW774.75 g/mol
LogP5.05
Rot. Bonds5

About 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 176545284) has the molecular formula C33H20F6N6O4S3 and a molecular weight of 774.75 g/mol. Its IUPAC name is 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID176545284
Molecular FormulaC33H20F6N6O4S3
Molecular Weight774.75 g/mol
Exact Mass774.06
IUPAC Name3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(N)=O)sc3n2)cc1.NC(=O)c1sc2nc(-c3ccc(=C=O)c(=C=O)c3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H8F3N3O3S.C16H12F3N3OS2/c18-17(19,20)10-4-11(7-1-2-8(5-24)9(3-7)6-25)23-16-12(10)13(21)14(27-16)15(22)26;1-24-8-4-2-7(3-5-8)10-6-9(16(17,18)19)11-12(20)13(14(21)23)25-15(11)22-10/h1-4H,21H2,(H2,22,26);2-6H,20H2,1H3,(H2,21,23)
InChIKeyNDVVHDWXGYRIGA-UHFFFAOYSA-N
XLogP5.05
TPSA198.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.75
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

3-amino-6-(4-chlorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 11494474
3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 712459
methyl 3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1086462
[3-amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005220
1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
CID 1086479
[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 2223409
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005350
[3-amino-6-(4-chlorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl] carbamate
CID 23134994
3-amino-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048301
3-amino-6-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 15994595
2-[[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl-dimethylazanium
CID 7349473

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 176545284) is 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CSc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(N)=O)sc3n2)cc1.NC(=O)c1sc2nc(-c3ccc(=C=O)c(=C=O)c3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NDVVHDWXGYRIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N3O3S.C16H12F3N3OS2/c18-17(19,20)10-4-11(7-1-2-8(5-24)9(3-7)6-25)23-16-12(10)13(21)14(27-16)15(22)26;1-24-8-4-2-7(3-5-8)10-6-9(16(17,18)19)11-12(20)13(14(21)23)25-15(11)22-10/h1-4H,21H2,(H2,22,26);2-6H,20H2,1H3,(H2,21,23).
What are the key properties of 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 774.75 g/mol, XLogP of 5.05, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 176545284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).