3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H18F3N3O2S2 — CID 2972205

IUPAC3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
InChIInChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26)
InChIKeyWETZRMDJVYBBJP-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.67
Rot. Bonds6

About 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2972205) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID2972205
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC Name3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
InChIInChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26)
InChIKeyWETZRMDJVYBBJP-UHFFFAOYSA-N
XLogP4.67
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2972205) is 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1.
What is the InChIKey of 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WETZRMDJVYBBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26).
What are the key properties of 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2972205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).