(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C23H23N5OS2 — CID 42962395

IUPAC(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc2nn(CN3CCN(C(=O)/C=C/c4cccs4)CC3)c(=S)n2c2ccccc12
InChIInChI=1S/C23H23N5OS2/c1-17-15-21-24-27(23(30)28(21)20-7-3-2-6-19(17)20)16-25-10-12-26(13-11-25)22(29)9-8-18-5-4-14-31-18/h2-9,14-15H,10-13,16H2,1H3/b9-8+
InChIKeyMTYJIIIKNWYFEC-CMDGGOBGSA-N
MW449.61 g/mol
LogP4.20
Rot. Bonds4

About (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 42962395) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID42962395
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc2nn(CN3CCN(C(=O)/C=C/c4cccs4)CC3)c(=S)n2c2ccccc12
InChIInChI=1S/C23H23N5OS2/c1-17-15-21-24-27(23(30)28(21)20-7-3-2-6-19(17)20)16-25-10-12-26(13-11-25)22(29)9-8-18-5-4-14-31-18/h2-9,14-15H,10-13,16H2,1H3/b9-8+
InChIKeyMTYJIIIKNWYFEC-CMDGGOBGSA-N
XLogP4.20
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-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

5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 134018699
(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 9397945
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
3-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 42962395) is (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cc2nn(CN3CCN(C(=O)/C=C/c4cccs4)CC3)c(=S)n2c2ccccc12.
What is the InChIKey of (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MTYJIIIKNWYFEC-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-17-15-21-24-27(23(30)28(21)20-7-3-2-6-19(17)20)16-25-10-12-26(13-11-25)22(29)9-8-18-5-4-14-31-18/h2-9,14-15H,10-13,16H2,1H3/b9-8+.
What are the key properties of (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 449.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 42962395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).