(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid

C15H18N2O3S — CID 107297397

IUPAC(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)NCC2CCSC2)cc1
InChIInChI=1S/C15H18N2O3S/c18-14(19)6-3-11-1-4-13(5-2-11)17-15(20)16-9-12-7-8-21-10-12/h1-6,12H,7-10H2,(H,18,19)(H2,16,17,20)/b6-3+
InChIKeyXEXUALKLAFXBRL-ZZXKWVIFSA-N
MW306.39 g/mol
LogP2.66
Rot. Bonds5

About (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 107297397) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID107297397
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)NCC2CCSC2)cc1
InChIInChI=1S/C15H18N2O3S/c18-14(19)6-3-11-1-4-13(5-2-11)17-15(20)16-9-12-7-8-21-10-12/h1-6,12H,7-10H2,(H,18,19)(H2,16,17,20)/b6-3+
InChIKeyXEXUALKLAFXBRL-ZZXKWVIFSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
CID 107298006
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid
CID 107296975
5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297476
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115341006
3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297502

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid (CID 107297397) is (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)NCC2CCSC2)cc1.
What is the InChIKey of (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is XEXUALKLAFXBRL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-14(19)6-3-11-1-4-13(5-2-11)17-15(20)16-9-12-7-8-21-10-12/h1-6,12H,7-10H2,(H,18,19)(H2,16,17,20)/b6-3+.
What are the key properties of (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107297397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).