2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid

C14H13F3N2O4S — CID 46941677

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)O
InChIInChI=1S/C14H13F3N2O4S/c1-13(2,3)23-12(22)19-10-8(11(20)21)6-4-5-7(14(15,16)17)18-9(6)24-10/h4-5H,1-3H3,(H,19,22)(H,20,21)
InChIKeyPSUMEJUWIGRNOP-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.36
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 46941677) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
PubChem CID46941677
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)O
InChIInChI=1S/C14H13F3N2O4S/c1-13(2,3)23-12(22)19-10-8(11(20)21)6-4-5-7(14(15,16)17)18-9(6)24-10/h4-5H,1-3H3,(H,19,22)(H,20,21)
InChIKeyPSUMEJUWIGRNOP-UHFFFAOYSA-N
XLogP4.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
CID 145209166
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylthiophene-3-carboxylic acid
CID 59373450
tert-butyl N-(3-carbamoyl-7-methoxythieno[3,2-b]pyridin-2-yl)carbamate
CID 141444658
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 118545134
tert-butyl N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]carbamate
CID 69222861
3-methyl-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 36995856

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid (CID 46941677) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is PSUMEJUWIGRNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-13(2,3)23-12(22)19-10-8(11(20)21)6-4-5-7(14(15,16)17)18-9(6)24-10/h4-5H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 362.33 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 46941677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).