3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide

C12H17NO3S2 — CID 175239118

IUPAC3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESCC(=O)NCCS.Cc1sccc1C=CC(=O)O
InChIInChI=1S/C8H8O2S.C4H9NOS/c1-6-7(4-5-11-6)2-3-8(9)10;1-4(6)5-2-3-7/h2-5H,1H3,(H,9,10);7H,2-3H2,1H3,(H,5,6)
InChIKeyLSCLLQHJFDQAJD-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.21
Rot. Bonds4

About 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide

3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide (PubChem CID 175239118) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide
PubChem CID175239118
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESCC(=O)NCCS.Cc1sccc1C=CC(=O)O
InChIInChI=1S/C8H8O2S.C4H9NOS/c1-6-7(4-5-11-6)2-3-8(9)10;1-4(6)5-2-3-7/h2-5H,1H3,(H,9,10);7H,2-3H2,1H3,(H,5,6)
InChIKeyLSCLLQHJFDQAJD-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
4-methyl-1-(2-methylthiophen-3-yl)pent-1-en-3-one
CID 54416286
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
CID 155068879
CID 155068879
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107183108

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The IUPAC name of 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide (CID 175239118) is 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide is CC(=O)NCCS.Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide?
The InChIKey is LSCLLQHJFDQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S.C4H9NOS/c1-6-7(4-5-11-6)2-3-8(9)10;1-4(6)5-2-3-7/h2-5H,1H3,(H,9,10);7H,2-3H2,1H3,(H,5,6).
What are the key properties of 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide?
3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide has a molecular weight of 287.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiophen-3-yl)prop-2-enoic acid;N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 175239118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).