6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H19N3O3S — CID 24926124

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5-12-11(9-19)15(20)18-16(23)17-12/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23)
InChIKeyMVIFRNCOMAUULA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.01
Rot. Bonds4

About 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926124) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926124
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5-12-11(9-19)15(20)18-16(23)17-12/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23)
InChIKeyMVIFRNCOMAUULA-UHFFFAOYSA-N
XLogP2.01
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 1512045
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 695550
N-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)benzamide
CID 1072696
Methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 5102795
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 651760
N-[(6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)carbonothioyl]benzamide
CID 2949914
Ethyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 3096985
1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246365
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246396
N,N-diethyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156020833
3-(3,4-Dimethoxy-phenyl)-N-(piperidine-1-carbothioyl)-acrylamide
CID 826526

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926124) is 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MVIFRNCOMAUULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5-12-11(9-19)15(20)18-16(23)17-12/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 333.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).