3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C23H18ClFN2O2S — CID 15989327

IUPAC3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c3c(sc2n(Cc2ccccc2F)c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H18ClFN2O2S/c24-15-9-11-16(12-10-15)27-21(28)20-17-6-2-4-8-19(17)30-22(20)26(23(27)29)13-14-5-1-3-7-18(14)25/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyHTZCVVOOSDZGSA-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.93
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989327) has the molecular formula C23H18ClFN2O2S and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID15989327
Molecular FormulaC23H18ClFN2O2S
Molecular Weight440.93 g/mol
Exact Mass440.08
IUPAC Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c3c(sc2n(Cc2ccccc2F)c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H18ClFN2O2S/c24-15-9-11-16(12-10-15)27-21(28)20-17-6-2-4-8-19(17)30-22(20)26(23(27)29)13-14-5-1-3-7-18(14)25/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyHTZCVVOOSDZGSA-UHFFFAOYSA-N
XLogP4.93
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 15989327) is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is O=c1c2c3c(sc2n(Cc2ccccc2F)c(=O)n1-c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HTZCVVOOSDZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2S/c24-15-9-11-16(12-10-15)27-21(28)20-17-6-2-4-8-19(17)30-22(20)26(23(27)29)13-14-5-1-3-7-18(14)25/h1,3,5,7,9-12H,2,4,6,8,13H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 440.93 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).