(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid

C15H18N2O3S — CID 115341006

IUPAC(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)NCC2CCCS2)c1
InChIInChI=1S/C15H18N2O3S/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,18,19)(H2,16,17,20)/b7-6+
InChIKeyXYDGSVMSKLXACA-VOTSOKGWSA-N
MW306.39 g/mol
LogP2.80
Rot. Bonds5

About (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 115341006) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID115341006
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)NCC2CCCS2)c1
InChIInChI=1S/C15H18N2O3S/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,18,19)(H2,16,17,20)/b7-6+
InChIKeyXYDGSVMSKLXACA-VOTSOKGWSA-N
XLogP2.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]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

(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609385
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115339792
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid (CID 115341006) is (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)NCC2CCCS2)c1.
What is the InChIKey of (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is XYDGSVMSKLXACA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-14(19)7-6-11-3-1-4-12(9-11)17-15(20)16-10-13-5-2-8-21-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,18,19)(H2,16,17,20)/b7-6+.
What are the key properties of (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115341006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).