[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

C23H17F3N2O3S — CID 1005350

IUPAC[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC
InChIInChI=1S/C23H17F3N2O3S/c1-30-16-9-8-13(10-17(16)31-2)20(29)21-19(27)18-14(23(24,25)26)11-15(28-22(18)32-21)12-6-4-3-5-7-12/h3-11H,27H2,1-2H3
InChIKeyHWWKGQOWZHPHDF-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.81
Rot. Bonds5

About [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 1005350) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID1005350
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC
InChIInChI=1S/C23H17F3N2O3S/c1-30-16-9-8-13(10-17(16)31-2)20(29)21-19(27)18-14(23(24,25)26)11-15(28-22(18)32-21)12-6-4-3-5-7-12/h3-11H,27H2,1-2H3
InChIKeyHWWKGQOWZHPHDF-UHFFFAOYSA-N
XLogP5.81
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005220
3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 712459
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1005110
[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 2223409
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 4251194
methyl 3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1086462
[4-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]phenyl]-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
CID 3492281
3-amino-N-(4-ethoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1341827
2-[[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl-dimethylazanium
CID 7349473
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]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1157649
3-amino-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048301

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (CID 1005350) is [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC.
What is the InChIKey of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HWWKGQOWZHPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-30-16-9-8-13(10-17(16)31-2)20(29)21-19(27)18-14(23(24,25)26)11-15(28-22(18)32-21)12-6-4-3-5-7-12/h3-11H,27H2,1-2H3.
What are the key properties of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 458.46 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 1005350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).