3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C12H10N2O3S — CID 76917990

IUPAC3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cccnc2=O)s1
InChIInChI=1S/C12H10N2O3S/c15-11(16)5-4-9-2-3-10(18-9)8-14-7-1-6-13-12(14)17/h1-7H,8H2,(H,15,16)
InChIKeyAGGHMJBPKCSZSF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.45
Rot. Bonds4

About 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917990) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917990
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cccnc2=O)s1
InChIInChI=1S/C12H10N2O3S/c15-11(16)5-4-9-2-3-10(18-9)8-14-7-1-6-13-12(14)17/h1-7H,8H2,(H,15,16)
InChIKeyAGGHMJBPKCSZSF-UHFFFAOYSA-N
XLogP1.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917990) is 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Cn2cccnc2=O)s1.
What is the InChIKey of 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AGGHMJBPKCSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-11(16)5-4-9-2-3-10(18-9)8-14-7-1-6-13-12(14)17/h1-7H,8H2,(H,15,16).
What are the key properties of 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-oxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).