3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

C14H17NO3S — CID 79684732

IUPAC3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO3S/c1-2-11-4-3-7-15(11)14(18)10-8-12(19-9-10)5-6-13(16)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyXLLSAIRYYHAWQZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.86
Rot. Bonds4

About 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684732) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79684732
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO3S/c1-2-11-4-3-7-15(11)14(18)10-8-12(19-9-10)5-6-13(16)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyXLLSAIRYYHAWQZ-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.86
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

3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 83220335
(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79692636
3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684571
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653
5-(2-ethylpyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 21062091
5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 58714763
(2-ethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107023690

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 79684732) is 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is CCC1CCCN1C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XLLSAIRYYHAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-11-4-3-7-15(11)14(18)10-8-12(19-9-10)5-6-13(16)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).