(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid

C22H19N3O2S — CID 89287279

IUPAC(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(/C=C/C(=O)S)c1
InChIInChI=1S/C22H19N3O2S/c23-14-18-6-5-17(22(27)25-19-8-10-24-11-9-19)13-20(18)16-3-1-2-15(12-16)4-7-21(26)28/h1-13H,14,23H2,(H,26,28)(H,24,25,27)/b7-4+
InChIKeyVCJWBYHBBGLFGV-QPJJXVBHSA-N
MW389.48 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid

(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid (PubChem CID 89287279) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
PubChem CID89287279
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(/C=C/C(=O)S)c1
InChIInChI=1S/C22H19N3O2S/c23-14-18-6-5-17(22(27)25-19-8-10-24-11-9-19)13-20(18)16-3-1-2-15(12-16)4-7-21(26)28/h1-13H,14,23H2,(H,26,28)(H,24,25,27)/b7-4+
InChIKeyVCJWBYHBBGLFGV-QPJJXVBHSA-N
XLogP3.93
TPSA85.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-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

S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
CID 140617778
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
4-phenyl-N-pyridin-4-ylbenzamide;hydrochloride
CID 163329221
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid?
The IUPAC name of (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid (CID 89287279) is (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid.
What is the SMILES notation for (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid?
The canonical SMILES for (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(/C=C/C(=O)S)c1.
What is the InChIKey of (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid?
The InChIKey is VCJWBYHBBGLFGV-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19N3O2S/c23-14-18-6-5-17(22(27)25-19-8-10-24-11-9-19)13-20(18)16-3-1-2-15(12-16)4-7-21(26)28/h1-13H,14,23H2,(H,26,28)(H,24,25,27)/b7-4+.
What are the key properties of (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid?
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid has a molecular weight of 389.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid is sourced from PubChem (CID 89287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).