ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate

C18H15F3N4O3S — CID 4281067

IUPACethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2nc1N
InChIInChI=1S/C18H15F3N4O3S/c1-2-28-17(27)11-7-10-12(22)13(29-16(10)25-14(11)23)15(26)24-9-5-3-4-8(6-9)18(19,20)21/h3-7H,2,22H2,1H3,(H2,23,25)(H,24,26)
InChIKeyWKNCVPHXDWTYAX-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.91
Rot. Bonds4

About ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate

ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 4281067) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate
PubChem CID4281067
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Nameethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2nc1N
InChIInChI=1S/C18H15F3N4O3S/c1-2-28-17(27)11-7-10-12(22)13(29-16(10)25-14(11)23)15(26)24-9-5-3-4-8(6-9)18(19,20)21/h3-7H,2,22H2,1H3,(H2,23,25)(H,24,26)
InChIKeyWKNCVPHXDWTYAX-UHFFFAOYSA-N
XLogP3.91
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 171133227
3-amino-6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 2011209
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085
3-amino-N-(3-methylphenyl)-6-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23745667
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
2-amino-N-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 118986422
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 5297318
2-amino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141271063
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
2-(methanesulfonamido)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 100773164

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate (CID 4281067) is ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2nc1N.
What is the InChIKey of ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is WKNCVPHXDWTYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-2-28-17(27)11-7-10-12(22)13(29-16(10)25-14(11)23)15(26)24-9-5-3-4-8(6-9)18(19,20)21/h3-7H,2,22H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate?
ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 4281067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).