3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H14N2O4S — CID 78951333

IUPAC3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCn1ccc(=O)n(Cc2cc(C=CC(=O)O)cs2)c1=O
InChIInChI=1S/C14H14N2O4S/c1-2-15-6-5-12(17)16(14(15)20)8-11-7-10(9-21-11)3-4-13(18)19/h3-7,9H,2,8H2,1H3,(H,18,19)
InChIKeyFIEDGNBCECCMEH-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.24
Rot. Bonds5

About 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 78951333) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID78951333
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCn1ccc(=O)n(Cc2cc(C=CC(=O)O)cs2)c1=O
InChIInChI=1S/C14H14N2O4S/c1-2-15-6-5-12(17)16(14(15)20)8-11-7-10(9-21-11)3-4-13(18)19/h3-7,9H,2,8H2,1H3,(H,18,19)
InChIKeyFIEDGNBCECCMEH-UHFFFAOYSA-N
XLogP1.24
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 106837447
3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoic acid
CID 151236325
3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77000465
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 78951333) is 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CCn1ccc(=O)n(Cc2cc(C=CC(=O)O)cs2)c1=O.
What is the InChIKey of 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is FIEDGNBCECCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-15-6-5-12(17)16(14(15)20)8-11-7-10(9-21-11)3-4-13(18)19/h3-7,9H,2,8H2,1H3,(H,18,19).
What are the key properties of 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 78951333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).