3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C24H17ClN2O2S — CID 15988606

IUPAC3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClN2O2S/c25-18-10-6-9-17(13-18)15-26-21-19-11-4-5-12-20(19)30-22(21)23(28)27(24(26)29)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyDXGCAWCHTYNGNM-UHFFFAOYSA-N
MW432.93 g/mol
LogP5.13
Rot. Bonds4

About 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 15988606) has the molecular formula C24H17ClN2O2S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID15988606
Molecular FormulaC24H17ClN2O2S
Molecular Weight432.93 g/mol
Exact Mass432.07
IUPAC Name3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClN2O2S/c25-18-10-6-9-17(13-18)15-26-21-19-11-4-5-12-20(19)30-22(21)23(28)27(24(26)29)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyDXGCAWCHTYNGNM-UHFFFAOYSA-N
XLogP5.13
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chlorophenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7)-diene-3,5-dione
CID 15989327
3-(2-Methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 5309069
3-(4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}phenyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 12004978
3-phenyl-1-[3-(trifluoromethyl)benzyl][1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 15988456
1-(3-chlorobenzyl)-3-(4-fluorobenzyl)[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 15988585
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989048
2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16009614
2-(3-benzyl-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl)-N-(4-methylbenzyl)acetamide
CID 16009657
2-{5-benzyl-4,6-dioxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),10,12-tetraen-3-yl}-N-[3-(methylsulfanyl)phenyl]acetamide
CID 16009663
N-benzyl-N-ethyl-2-[3-(4-ethylphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
CID 16009692
2-[3-(2-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N-cyclohexylacetamide
CID 16009695
3-(2-chlorophenyl)-1-(2-fluorobenzyl)[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 16009718

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 15988606) is 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DXGCAWCHTYNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O2S/c25-18-10-6-9-17(13-18)15-26-21-19-11-4-5-12-20(19)30-22(21)23(28)27(24(26)29)14-16-7-2-1-3-8-16/h1-13H,14-15H2.
What are the key properties of 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 432.93 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3-chlorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15988606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).