3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid

C12H8N2O3S — CID 63889212

IUPAC3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid
SMILESN#Cc1cc(COc2ccsc2C(=O)O)ccn1
InChIInChI=1S/C12H8N2O3S/c13-6-9-5-8(1-3-14-9)7-17-10-2-4-18-11(10)12(15)16/h1-5H,7H2,(H,15,16)
InChIKeyKDOHULXSRTUMBC-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.29
Rot. Bonds4

About 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid

3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 63889212) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid
PubChem CID63889212
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid
SMILESN#Cc1cc(COc2ccsc2C(=O)O)ccn1
InChIInChI=1S/C12H8N2O3S/c13-6-9-5-8(1-3-14-9)7-17-10-2-4-18-11(10)12(15)16/h1-5H,7H2,(H,15,16)
InChIKeyKDOHULXSRTUMBC-UHFFFAOYSA-N
XLogP2.29
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
3-[(5-methyl-3-pyridinyl)methoxy]thiophene-2-carboxylic acid
CID 102880260
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336501
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
4-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 63889415
4-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107712438
4-[(2,3-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 63884434

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid (CID 63889212) is 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid is N#Cc1cc(COc2ccsc2C(=O)O)ccn1.
What is the InChIKey of 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is KDOHULXSRTUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c13-6-9-5-8(1-3-14-9)7-17-10-2-4-18-11(10)12(15)16/h1-5H,7H2,(H,15,16).
What are the key properties of 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid?
3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63889212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).