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

C12H15NO5S — CID 77017484

IUPAC3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)N(CCO)CCO
InChIInChI=1S/C12H15NO5S/c14-6-4-13(5-7-15)12(18)11-9(3-8-19-11)1-2-10(16)17/h1-3,8,14-15H,4-7H2,(H,16,17)
InChIKeyQZVQRJWEBVCXQB-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.27
Rot. Bonds7

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

3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77017484) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77017484
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)N(CCO)CCO
InChIInChI=1S/C12H15NO5S/c14-6-4-13(5-7-15)12(18)11-9(3-8-19-11)1-2-10(16)17/h1-3,8,14-15H,4-7H2,(H,16,17)
InChIKeyQZVQRJWEBVCXQB-UHFFFAOYSA-N
XLogP0.27
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-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-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007768
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525770
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77017484) is 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)N(CCO)CCO.
What is the InChIKey of 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QZVQRJWEBVCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-6-4-13(5-7-15)12(18)11-9(3-8-19-11)1-2-10(16)17/h1-3,8,14-15H,4-7H2,(H,16,17).
What are the key properties of 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77017484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).