3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C12H15NO3S — CID 79997164

IUPAC3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCCN(C)C(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C12H15NO3S/c1-4-13(3)12(16)10-7-8(2)9(17-10)5-6-11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyJXJVTBNEFYCZKR-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.25
Rot. Bonds4

About 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79997164) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79997164
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCCN(C)C(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C12H15NO3S/c1-4-13(3)12(16)10-7-8(2)9(17-10)5-6-11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyJXJVTBNEFYCZKR-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996677
(E)-3-[3-methyl-5-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79999825
(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999590
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784
(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997622

Frequently Asked Questions

What is the IUPAC name of 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79997164) is 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is CCN(C)C(=O)c1cc(C)c(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is JXJVTBNEFYCZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-4-13(3)12(16)10-7-8(2)9(17-10)5-6-11(14)15/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79997164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).