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

C22H23ClN2O3S — CID 15989323

IUPAC3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,3)17(26)12-24-20-18(15-6-4-5-7-16(15)29-20)19(27)25(21(24)28)14-10-8-13(23)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyBUIUZSSICIGTOO-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.36
Rot. Bonds3

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

3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989323) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID15989323
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,3)17(26)12-24-20-18(15-6-4-5-7-16(15)29-20)19(27)25(21(24)28)14-10-8-13(23)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyBUIUZSSICIGTOO-UHFFFAOYSA-N
XLogP4.36
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 15989323) is 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is CC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BUIUZSSICIGTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-22(2,3)17(26)12-24-20-18(15-6-4-5-7-16(15)29-20)19(27)25(21(24)28)14-10-8-13(23)9-11-14/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 430.96 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).