(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C12H15NO3S2 — CID 113466879

IUPAC(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCSC(C)CNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-8(17-2)7-13-12(16)11-9(5-6-18-11)3-4-10(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)/b4-3+
InChIKeyLNDNDHGTSZXJGW-ONEGZZNKSA-N
MW285.39 g/mol
LogP2.33
Rot. Bonds6

About (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 113466879) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID113466879
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCSC(C)CNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-8(17-2)7-13-12(16)11-9(5-6-18-11)3-4-10(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)/b4-3+
InChIKeyLNDNDHGTSZXJGW-ONEGZZNKSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77006999
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 113466879) is (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is CSC(C)CNC(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LNDNDHGTSZXJGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8(17-2)7-13-12(16)11-9(5-6-18-11)3-4-10(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)/b4-3+.
What are the key properties of (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 113466879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).