3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide

C16H12F2N4O3S — CID 19581270

IUPAC3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(N)c12
InChIInChI=1S/C16H12F2N4O3S/c1-7-5-10(14(17)18)21-16-11(7)12(19)13(26-16)15(23)20-8-3-2-4-9(6-8)22(24)25/h2-6,14H,19H2,1H3,(H,20,23)
InChIKeyWDTFXCQWZFQMQJ-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.29
Rot. Bonds4

About 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19581270) has the molecular formula C16H12F2N4O3S and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19581270
Molecular FormulaC16H12F2N4O3S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(N)c12
InChIInChI=1S/C16H12F2N4O3S/c1-7-5-10(14(17)18)21-16-11(7)12(19)13(26-16)15(23)20-8-3-2-4-9(6-8)22(24)25/h2-6,14H,19H2,1H3,(H,20,23)
InChIKeyWDTFXCQWZFQMQJ-UHFFFAOYSA-N
XLogP4.29
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3-nitrophenyl)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 3120416
3-amino-6-(difluoromethyl)-N-(2,4-dimethylphenyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 3621469
3-amino-4,6-dimethyl-N-(4-methyl-3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888941
3,5-diamino-N-(3-aminophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 143505135
4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 171133622
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
3-amino-4,5,6-trimethyl-N-(3-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23944794
3-amino-N-(3,4-dichlorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 1144500
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19263950
[3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 1001525
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19581270) is 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)F)nc2sc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(N)c12.
What is the InChIKey of 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WDTFXCQWZFQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3S/c1-7-5-10(14(17)18)21-16-11(7)12(19)13(26-16)15(23)20-8-3-2-4-9(6-8)22(24)25/h2-6,14H,19H2,1H3,(H,20,23).
What are the key properties of 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 378.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).