5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid

C20H12N2O4S2 — CID 24863491

IUPAC5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H12N2O4S2/c21-9-15-14(12-5-6-25-10-12)8-16(17-2-1-7-27-17)22-19(15)26-11-13-3-4-18(28-13)20(23)24/h1-8,10H,11H2,(H,23,24)
InChIKeyJOKNTIZFTPVKHS-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.28
Rot. Bonds6

About 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid

5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 24863491) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
PubChem CID24863491
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H12N2O4S2/c21-9-15-14(12-5-6-25-10-12)8-16(17-2-1-7-27-17)22-19(15)26-11-13-3-4-18(28-13)20(23)24/h1-8,10H,11H2,(H,23,24)
InChIKeyJOKNTIZFTPVKHS-UHFFFAOYSA-N
XLogP5.28
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 24863491) is 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is JOKNTIZFTPVKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c21-9-15-14(12-5-6-25-10-12)8-16(17-2-1-7-27-17)22-19(15)26-11-13-3-4-18(28-13)20(23)24/h1-8,10H,11H2,(H,23,24).
What are the key properties of 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24863491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).