3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C13H12N2O4S — CID 79012090

IUPAC3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O4S/c1-8-6-15(13(19)14-12(8)18)7-10-3-2-9(20-10)4-5-11(16)17/h2-6H,7H2,1H3,(H,16,17)(H,14,18,19)
InChIKeyVXMNUSZYAQOSMB-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.05
Rot. Bonds4

About 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79012090) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79012090
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O4S/c1-8-6-15(13(19)14-12(8)18)7-10-3-2-9(20-10)4-5-11(16)17/h2-6H,7H2,1H3,(H,16,17)(H,14,18,19)
InChIKeyVXMNUSZYAQOSMB-UHFFFAOYSA-N
XLogP1.05
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
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-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 79012090) is 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is Cc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VXMNUSZYAQOSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-6-15(13(19)14-12(8)18)7-10-3-2-9(20-10)4-5-11(16)17/h2-6H,7H2,1H3,(H,16,17)(H,14,18,19).
What are the key properties of 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79012090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).