3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H16N2O4S — CID 79690456

IUPAC3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CC(=O)NC1CC1)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-16(7-12(17)15-10-2-3-10)14(20)9-6-11(21-8-9)4-5-13(18)19/h4-6,8,10H,2-3,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyYULJYIHLXGKNCJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.20
Rot. Bonds6

About 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690456) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690456
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CC(=O)NC1CC1)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-16(7-12(17)15-10-2-3-10)14(20)9-6-11(21-8-9)4-5-13(18)19/h4-6,8,10H,2-3,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyYULJYIHLXGKNCJ-UHFFFAOYSA-N
XLogP1.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79689903
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692507
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
5-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]furan-3-carboxylic acid
CID 104607397
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-1H-indole-5-carboxamide
CID 63719157

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690456) is 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(CC(=O)NC1CC1)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YULJYIHLXGKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(7-12(17)15-10-2-3-10)14(20)9-6-11(21-8-9)4-5-13(18)19/h4-6,8,10H,2-3,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).