S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate

C24H23N3O2S — CID 140617778

IUPACS-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
SMILESCCSC(=O)C=Cc1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C24H23N3O2S/c1-2-30-23(28)9-6-17-4-3-5-18(14-17)22-15-19(7-8-20(22)16-25)24(29)27-21-10-12-26-13-11-21/h3-15H,2,16,25H2,1H3,(H,26,27,29)
InChIKeyQHQCOAQTAXNEKA-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.75
Rot. Bonds7

About S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate

S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate (PubChem CID 140617778) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate.

Molecular Properties

Compound NameS-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
PubChem CID140617778
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameS-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
SMILESCCSC(=O)C=Cc1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C24H23N3O2S/c1-2-30-23(28)9-6-17-4-3-5-18(14-17)22-15-19(7-8-20(22)16-25)24(29)27-21-10-12-26-13-11-21/h3-15H,2,16,25H2,1H3,(H,26,27,29)
InChIKeyQHQCOAQTAXNEKA-UHFFFAOYSA-N
XLogP4.75
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate 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-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate?
The IUPAC name of S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate (CID 140617778) is S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate.
What is the SMILES notation for S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate?
The canonical SMILES for S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate is CCSC(=O)C=Cc1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1.
What is the InChIKey of S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate?
The InChIKey is QHQCOAQTAXNEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-2-30-23(28)9-6-17-4-3-5-18(14-17)22-15-19(7-8-20(22)16-25)24(29)27-21-10-12-26-13-11-21/h3-15H,2,16,25H2,1H3,(H,26,27,29).
What are the key properties of S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate?
S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate has a molecular weight of 417.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate is sourced from PubChem (CID 140617778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).