3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid

C14H11NO4S — CID 115912019

IUPAC3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccc3sccc3c2=O)oc1C(=O)O
InChIInChI=1S/C14H11NO4S/c1-8-6-9(19-12(8)14(17)18)7-15-4-2-11-10(13(15)16)3-5-20-11/h2-6H,7H2,1H3,(H,17,18)
InChIKeyLHYBCBJWXHMECW-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.71
Rot. Bonds3

About 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid (PubChem CID 115912019) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid
PubChem CID115912019
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccc3sccc3c2=O)oc1C(=O)O
InChIInChI=1S/C14H11NO4S/c1-8-6-9(19-12(8)14(17)18)7-15-4-2-11-10(13(15)16)3-5-20-11/h2-6H,7H2,1H3,(H,17,18)
InChIKeyLHYBCBJWXHMECW-UHFFFAOYSA-N
XLogP2.71
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid (CID 115912019) is 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid is Cc1cc(Cn2ccc3sccc3c2=O)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid?
The InChIKey is LHYBCBJWXHMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-8-6-9(19-12(8)14(17)18)7-15-4-2-11-10(13(15)16)3-5-20-11/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 115912019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).