(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C20H20N4OS — CID 8950000

IUPAC(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20N4OS/c1-15-18-10-12-26-19(18)9-11-24(15)20(25)8-7-17-14-23(22-21-17)13-16-5-3-2-4-6-16/h2-8,10,12,14-15H,9,11,13H2,1H3/b8-7+/t15-/m0/s1
InChIKeyJEUGTVCDDZQZIP-KIUWMYQTSA-N
MW364.47 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 8950000) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID8950000
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20N4OS/c1-15-18-10-12-26-19(18)9-11-24(15)20(25)8-7-17-14-23(22-21-17)13-16-5-3-2-4-6-16/h2-8,10,12,14-15H,9,11,13H2,1H3/b8-7+/t15-/m0/s1
InChIKeyJEUGTVCDDZQZIP-KIUWMYQTSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one 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

(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 132932925
(E)-3-(2-chlorophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8948912
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
CID 46400280
2-[4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)triazol-1-yl]acetic acid
CID 66290010
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
N-[1-[3-(1-benzyltriazol-4-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 154759251
(E)-3-(5-bromofuran-2-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 47120202
(E)-3-(5-bromothiophen-2-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949622
N-benzyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121151
(E)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8949412

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 8950000) is (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is C[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is JEUGTVCDDZQZIP-KIUWMYQTSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-15-18-10-12-26-19(18)9-11-24(15)20(25)8-7-17-14-23(22-21-17)13-16-5-3-2-4-6-16/h2-8,10,12,14-15H,9,11,13H2,1H3/b8-7+/t15-/m0/s1.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
(E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 364.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 8950000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).