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

C13H15NO5S2 — CID 76923576

IUPAC3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ccc(C=CC(=O)O)s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO5S2/c1-13(6-7-21(18,19)8-13)14-12(17)10-4-2-9(20-10)3-5-11(15)16/h2-5H,6-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyLZCFJUZXBJRWBW-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.15
Rot. Bonds4

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

3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76923576) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76923576
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ccc(C=CC(=O)O)s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO5S2/c1-13(6-7-21(18,19)8-13)14-12(17)10-4-2-9(20-10)3-5-11(15)16/h2-5H,6-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyLZCFJUZXBJRWBW-UHFFFAOYSA-N
XLogP1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.15
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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Related Compounds

5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 60722078
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516293
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 76981043
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
CID 166181280
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
5-bromo-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
CID 79934442
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052
3-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
3-[5-[(4-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906690

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76923576) is 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC1(NC(=O)c2ccc(C=CC(=O)O)s2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LZCFJUZXBJRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-13(6-7-21(18,19)8-13)14-12(17)10-4-2-9(20-10)3-5-11(15)16/h2-5H,6-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76923576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).