3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C21H18N2O3S2 — CID 1047877

IUPAC3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C21H18N2O3S2/c1-25-16-9-8-14(10-17(16)26-2)15-12-28-19-18(15)20(24)23(21(27)22-19)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyPCVITOOXIJTAIS-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.85
Rot. Bonds5

About 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 1047877) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID1047877
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C21H18N2O3S2/c1-25-16-9-8-14(10-17(16)26-2)15-12-28-19-18(15)20(24)23(21(27)22-19)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyPCVITOOXIJTAIS-UHFFFAOYSA-N
XLogP4.85
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-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

Flt-3 inhibitor
CID 1048845
(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1181875
2-mercapto-6-(3-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1327115
2-(1,3-Benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660488
5-(3,4-Dimethoxyphenyl)-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082750
5-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082777
3-Benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15462660
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}acetamide
CID 15989050
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluorophenyl)-2,4-dioxo-1-thieno[3,2-d]pyrimidinyl]acetamide
CID 16187877
2-[3-(2,4-difluorophenyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16188151
2-[3-(2,5-difluorophenyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16195614
5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 44274327

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 1047877) is 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)cc1OC.
What is the InChIKey of 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PCVITOOXIJTAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-25-16-9-8-14(10-17(16)26-2)15-12-28-19-18(15)20(24)23(21(27)22-19)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,22,27).
What are the key properties of 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1047877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).