3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C14H13NO3S2 — CID 77006999

IUPAC3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1sccc1C=CC(=O)O)c1cccs1
InChIInChI=1S/C14H13NO3S2/c1-9(11-3-2-7-19-11)15-14(18)13-10(6-8-20-13)4-5-12(16)17/h2-9H,1H3,(H,15,18)(H,16,17)
InChIKeyINTVKSSSVDFNJO-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77006999) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77006999
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1sccc1C=CC(=O)O)c1cccs1
InChIInChI=1S/C14H13NO3S2/c1-9(11-3-2-7-19-11)15-14(18)13-10(6-8-20-13)4-5-12(16)17/h2-9H,1H3,(H,15,18)(H,16,17)
InChIKeyINTVKSSSVDFNJO-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.40
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

3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-phenyl-N-(1-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 18110932
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
3-[2-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017847
3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909096
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
4-benzoyl-N-(1-thiophen-2-ylethyl)benzamide
CID 17431646
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77006999) is 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is CC(NC(=O)c1sccc1C=CC(=O)O)c1cccs1.
What is the InChIKey of 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is INTVKSSSVDFNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-9(11-3-2-7-19-11)15-14(18)13-10(6-8-20-13)4-5-12(16)17/h2-9H,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 307.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77006999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).