3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C13H15NO4S — CID 77017853

IUPAC3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)N(CCO)C1CC1
InChIInChI=1S/C13H15NO4S/c15-7-6-14(10-2-3-10)13(18)12-9(5-8-19-12)1-4-11(16)17/h1,4-5,8,10,15H,2-3,6-7H2,(H,16,17)
InChIKeyHEOGAURZZHCHCZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.44
Rot. Bonds6

About 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77017853) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77017853
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)N(CCO)C1CC1
InChIInChI=1S/C13H15NO4S/c15-7-6-14(10-2-3-10)13(18)12-9(5-8-19-12)1-4-11(16)17/h1,4-5,8,10,15H,2-3,6-7H2,(H,16,17)
InChIKeyHEOGAURZZHCHCZ-UHFFFAOYSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.44
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
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
3-bromo-N-cyclopentyl-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 63797804
N-cyclopentyl-N-(2-hydroxyethyl)-3-methylthiophene-2-carboxamide
CID 54994213
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017621
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 114952495
3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017975
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77017853) is 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)N(CCO)C1CC1.
What is the InChIKey of 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HEOGAURZZHCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-7-6-14(10-2-3-10)13(18)12-9(5-8-19-12)1-4-11(16)17/h1,4-5,8,10,15H,2-3,6-7H2,(H,16,17).
What are the key properties of 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77017853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).