3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H15NO4S — CID 54971827

IUPAC3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H15NO4S/c1-13(7-8-17-2)12(16)10-5-3-9(18-10)4-6-11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyQSWBCFAXXGLMTM-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.56
Rot. Bonds6

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

3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 54971827) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID54971827
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H15NO4S/c1-13(7-8-17-2)12(16)10-5-3-9(18-10)4-6-11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyQSWBCFAXXGLMTM-UHFFFAOYSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231033
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950834
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
3-[5-[methyl(4-methylpentan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76912113
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103103994

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 54971827) is 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is COCCN(C)C(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QSWBCFAXXGLMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13(7-8-17-2)12(16)10-5-3-9(18-10)4-6-11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54971827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).