3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C15H9F3N2O3S — CID 67261712

IUPAC3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)23-8-3-1-4-9(7-8)24-13-11-10(5-2-6-19-11)20-12(13)14(21)22/h1-7,20H,(H,21,22)
InChIKeyTUXLQZQOWASBGA-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.31
Rot. Bonds4

About 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 67261712) has the molecular formula C15H9F3N2O3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID67261712
Molecular FormulaC15H9F3N2O3S
Molecular Weight354.31 g/mol
Exact Mass354.03
IUPAC Name3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)23-8-3-1-4-9(7-8)24-13-11-10(5-2-6-19-11)20-12(13)14(21)22/h1-7,20H,(H,21,22)
InChIKeyTUXLQZQOWASBGA-UHFFFAOYSA-N
XLogP4.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 152763783
[3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] N-methylcarbamate
CID 68889554
3-(3-nitrophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11404240
3-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11439118
[3-(3-methylphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl] carbamate
CID 68890010
3-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 84662505
3-(2-aminophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11818457
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
1-(disulfanyl)-3-(trifluoromethoxy)benzene
CID 123482318
[3-(trifluoromethoxy)phenyl]sulfanylurea
CID 174584695
4-(trifluoromethoxy)-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 171137802
dimethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 58929029

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 67261712) is 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is O=C(O)c1[nH]c2cccnc2c1Sc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is TUXLQZQOWASBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3S/c16-15(17,18)23-8-3-1-4-9(7-8)24-13-11-10(5-2-6-19-11)20-12(13)14(21)22/h1-7,20H,(H,21,22).
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 67261712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).