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

C14H14N2O4S — CID 79034071

IUPAC3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4S/c1-2-9-7-16(14(20)15-13(9)19)8-11-4-3-10(21-11)5-6-12(17)18/h3-7H,2,8H2,1H3,(H,17,18)(H,15,19,20)
InChIKeyUCBXVEXXZIBEDX-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.31
Rot. Bonds5

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

3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79034071) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79034071
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4S/c1-2-9-7-16(14(20)15-13(9)19)8-11-4-3-10(21-11)5-6-12(17)18/h3-7H,2,8H2,1H3,(H,17,18)(H,15,19,20)
InChIKeyUCBXVEXXZIBEDX-UHFFFAOYSA-N
XLogP1.31
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.31
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-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 79034071) is 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is CCc1cn(Cc2ccc(C=CC(=O)O)s2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UCBXVEXXZIBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-9-7-16(14(20)15-13(9)19)8-11-4-3-10(21-11)5-6-12(17)18/h3-7H,2,8H2,1H3,(H,17,18)(H,15,19,20).
What are the key properties of 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).