2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

C18H10F3N3O4S — CID 11845303

IUPAC2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H10F3N3O4S/c19-18(20,21)9-3-1-2-8(4-9)12-5-10-11(6-22)24-14(15(27)16(10)29-12)17(28)23-7-13(25)26/h1-5,27H,7H2,(H,23,28)(H,25,26)
InChIKeyJVTABLRGOASWFW-UHFFFAOYSA-N
MW421.36 g/mol
LogP3.37
Rot. Bonds4

About 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 11845303) has the molecular formula C18H10F3N3O4S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID11845303
Molecular FormulaC18H10F3N3O4S
Molecular Weight421.36 g/mol
Exact Mass421.03
IUPAC Name2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H10F3N3O4S/c19-18(20,21)9-3-1-2-8(4-9)12-5-10-11(6-22)24-14(15(27)16(10)29-12)17(28)23-7-13(25)26/h1-5,27H,7H2,(H,23,28)(H,25,26)
InChIKeyJVTABLRGOASWFW-UHFFFAOYSA-N
XLogP3.37
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (CID 11845303) is 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is JVTABLRGOASWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O4S/c19-18(20,21)9-3-1-2-8(4-9)12-5-10-11(6-22)24-14(15(27)16(10)29-12)17(28)23-7-13(25)26/h1-5,27H,7H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 421.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 11845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).