6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one

C20H19N3O3S — CID 3402133

IUPAC6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(C3NCCc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)17-15-5-3-2-4-12(15)10-11-21-17/h2-9,17,21,25H,10-11H2,1H3,(H,22,24,27)
InChIKeyIDTOQBFFQJZMSQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.84
Rot. Bonds3

About 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one

6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one (PubChem CID 3402133) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
PubChem CID3402133
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(C3NCCc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)17-15-5-3-2-4-12(15)10-11-21-17/h2-9,17,21,25H,10-11H2,1H3,(H,22,24,27)
InChIKeyIDTOQBFFQJZMSQ-UHFFFAOYSA-N
XLogP2.84
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-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

2,2-diethyl-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 703596
N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
3-(4-methoxyphenyl)-2,2-dimethyl-1H-quinazolin-4-one
CID 919612
N-(4-methoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 2978904
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N'-(4-methoxyphenyl)urea
CID 1248570
3'-(4-methoxyphenyl)-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
CID 1916592
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3319293
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
3[(6,8Dimethyl2oxo1,2dihydroquinolin3 yl)methyl]1(4ethoxyphenyl)3(2hydroxyethyl)thiourea (Inh 1)
CID 117094796
N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 805518
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
4-Methoxy-N-[1-(4-methoxy-phenylthiocarbamoyl)-piperidin-4-yl]-benzamide
CID 3218671

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one (CID 3402133) is 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one is COc1ccc(-n2c(O)c(C3NCCc4ccccc43)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one?
The InChIKey is IDTOQBFFQJZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)17-15-5-3-2-4-12(15)10-11-21-17/h2-9,17,21,25H,10-11H2,1H3,(H,22,24,27).
What are the key properties of 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one?
6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one is sourced from PubChem (CID 3402133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).