2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid

C10H13NO3S — CID 106435902

IUPAC2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)c1ccsc1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(10(13)14)4-11-5-9(12)8-2-3-15-6-8/h2-3,6,9,11-12H,1,4-5H2,(H,13,14)
InChIKeyGKAWBEAWFQPCTO-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.01
Rot. Bonds6

About 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid

2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid (PubChem CID 106435902) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid
PubChem CID106435902
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)c1ccsc1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(10(13)14)4-11-5-9(12)8-2-3-15-6-8/h2-3,6,9,11-12H,1,4-5H2,(H,13,14)
InChIKeyGKAWBEAWFQPCTO-UHFFFAOYSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]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

2-amino-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoic acid
CID 106435892
N-(cyclopropylmethyl)-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]acetamide
CID 106435169
N-cyclopropyl-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]acetamide
CID 106435052
N-butan-2-yl-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]acetamide
CID 114188533
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanamide
CID 106435072
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089
2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
CID 106435361
2-(2-fluoroethylamino)-1-thiophen-3-ylethanol
CID 106435014
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-1-ol
CID 106434996
(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 106434672

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid (CID 106435902) is 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid is C=C(CNCC(O)c1ccsc1)C(=O)O.
What is the InChIKey of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid?
The InChIKey is GKAWBEAWFQPCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(10(13)14)4-11-5-9(12)8-2-3-15-6-8/h2-3,6,9,11-12H,1,4-5H2,(H,13,14).
What are the key properties of 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid?
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106435902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).