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

C24H16ClFN2O2S — CID 15988585

IUPAC1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16ClFN2O2S/c25-17-5-3-4-16(12-17)14-27-21-19-6-1-2-7-20(19)31-22(21)23(29)28(24(27)30)13-15-8-10-18(26)11-9-15/h1-12H,13-14H2
InChIKeyOIDZQEJUCLKESB-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.27
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 15988585) has the molecular formula C24H16ClFN2O2S and a molecular weight of 450.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID15988585
Molecular FormulaC24H16ClFN2O2S
Molecular Weight450.92 g/mol
Exact Mass450.06
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16ClFN2O2S/c25-17-5-3-4-16(12-17)14-27-21-19-6-1-2-7-20(19)31-22(21)23(29)28(24(27)30)13-15-8-10-18(26)11-9-15/h1-12H,13-14H2
InChIKeyOIDZQEJUCLKESB-UHFFFAOYSA-N
XLogP5.27
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 15988585) is 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OIDZQEJUCLKESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S/c25-17-5-3-4-16(12-17)14-27-21-19-6-1-2-7-20(19)31-22(21)23(29)28(24(27)30)13-15-8-10-18(26)11-9-15/h1-12H,13-14H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 450.92 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15988585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).