3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C14H10N2O4S — CID 28981920

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeySITGGWISEFDAKJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.51
Rot. Bonds4

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28981920) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID28981920
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeySITGGWISEFDAKJ-UHFFFAOYSA-N
XLogP2.51
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2392480
3-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
CID 2461595
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135457068
5-[3-Fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
CID 146656238
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025409
3-(1,3-Thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 3272933
5-[4-[(4-Oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxylic acid
CID 146655057
3-[[(2R)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 2393681
3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 2393683
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 2667008
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4214540
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzofuran-2-carboxylate
CID 7193674

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 28981920) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSc1nccc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SITGGWISEFDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28981920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).