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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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).