3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

C14H18N2O4S — CID 77007768

IUPAC3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CC(N)=O)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-16(9-11(15)17)14(20)13-10(6-8-21-13)4-5-12(18)19/h4-6,8H,2-3,7,9H2,1H3,(H2,15,17)(H,18,19)
InChIKeyHSTGTTJEUCURSD-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.57
Rot. Bonds8

About 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007768) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007768
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CC(N)=O)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-16(9-11(15)17)14(20)13-10(6-8-21-13)4-5-12(18)19/h4-6,8H,2-3,7,9H2,1H3,(H2,15,17)(H,18,19)
InChIKeyHSTGTTJEUCURSD-UHFFFAOYSA-N
XLogP1.57
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.57
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-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880
2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-butyl-1,3-thiazole-4-carboxamide
CID 66376879
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853
4-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide;hydrochloride
CID 119733438

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007768) is 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is CCCCN(CC(N)=O)C(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HSTGTTJEUCURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-3-7-16(9-11(15)17)14(20)13-10(6-8-21-13)4-5-12(18)19/h4-6,8H,2-3,7,9H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 310.37 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).