3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H18N2O3S — CID 79691939

IUPAC3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCNC(=O)c1csc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-16(11-2-3-11)7-6-15-14(19)10-8-12(20-9-10)4-5-13(17)18/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRPPNEIIEFPBCQH-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.67
Rot. Bonds7

About 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691939) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79691939
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCNC(=O)c1csc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C14H18N2O3S/c1-16(11-2-3-11)7-6-15-14(19)10-8-12(20-9-10)4-5-13(17)18/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRPPNEIIEFPBCQH-UHFFFAOYSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.67
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-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692298
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
5-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]thiophene-3-carboxamide
CID 79684114
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692290
3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690462
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79691939) is 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(CCNC(=O)c1csc(C=CC(=O)O)c1)C1CC1.
What is the InChIKey of 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RPPNEIIEFPBCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16(11-2-3-11)7-6-15-14(19)10-8-12(20-9-10)4-5-13(17)18/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).