1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C25H24N2O3S — CID 18829442

IUPAC1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-19-14-12-18(13-15-19)27-23(28)22-20-10-6-7-11-21(20)31-24(22)26(25(27)29)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3
InChIKeyFUFHBVOAXPTUJN-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.54
Rot. Bonds5

About 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 18829442) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID18829442
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-19-14-12-18(13-15-19)27-23(28)22-20-10-6-7-11-21(20)31-24(22)26(25(27)29)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3
InChIKeyFUFHBVOAXPTUJN-UHFFFAOYSA-N
XLogP4.54
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione 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

3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15988101
11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 6619372
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2134252
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 22428388
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
11-(3,4-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423545
3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429298
3-(4-ethylphenyl)-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429249

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 18829442) is 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FUFHBVOAXPTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-2-30-19-14-12-18(13-15-19)27-23(28)22-20-10-6-7-11-21(20)31-24(22)26(25(27)29)16-17-8-4-3-5-9-17/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3.
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 432.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18829442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).