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

C23H15ClN2O2S — CID 16804670

IUPAC1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O2S/c24-16-10-12-17(13-11-16)26-22(27)21-20(18-8-4-5-9-19(18)29-21)25(23(26)28)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyAMOOBMBYMVQELM-UHFFFAOYSA-N
MW418.91 g/mol
LogP5.07
Rot. Bonds3

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

1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 16804670) has the molecular formula C23H15ClN2O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID16804670
Molecular FormulaC23H15ClN2O2S
Molecular Weight418.91 g/mol
Exact Mass418.05
IUPAC Name1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O2S/c24-16-10-12-17(13-11-16)26-22(27)21-20(18-8-4-5-9-19(18)29-21)25(23(26)28)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyAMOOBMBYMVQELM-UHFFFAOYSA-N
XLogP5.07
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 16804670) is 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is AMOOBMBYMVQELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O2S/c24-16-10-12-17(13-11-16)26-22(27)21-20(18-8-4-5-9-19(18)29-21)25(23(26)28)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 418.91 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16804670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).