7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H27F3N2OS2 — CID 4665701

IUPAC7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3nc(SCc4cccc(C(F)(F)F)c4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C28H27F3N2OS2/c1-27(2,3)18-12-13-21-22(15-18)36-24-23(21)25(34)33(20-10-5-4-6-11-20)26(32-24)35-16-17-8-7-9-19(14-17)28(29,30)31/h4-11,14,18H,12-13,15-16H2,1-3H3
InChIKeyWLSVYZPPIRAJLC-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.91
Rot. Bonds4

About 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4665701) has the molecular formula C28H27F3N2OS2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4665701
Molecular FormulaC28H27F3N2OS2
Molecular Weight528.67 g/mol
Exact Mass528.15
IUPAC Name7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3nc(SCc4cccc(C(F)(F)F)c4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C28H27F3N2OS2/c1-27(2,3)18-12-13-21-22(15-18)36-24-23(21)25(34)33(20-10-5-4-6-11-20)26(32-24)35-16-17-8-7-9-19(14-17)28(29,30)31/h4-11,14,18H,12-13,15-16H2,1-3H3
InChIKeyWLSVYZPPIRAJLC-UHFFFAOYSA-N
XLogP7.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
7-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4279451
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
(7S)-7-tert-butyl-2-[2-(2-hydroxy-5-methylphenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25287145
7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4637795
7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849266
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849270

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4665701) is 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3nc(SCc4cccc(C(F)(F)F)c4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WLSVYZPPIRAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2OS2/c1-27(2,3)18-12-13-21-22(15-18)36-24-23(21)25(34)33(20-10-5-4-6-11-20)26(32-24)35-16-17-8-7-9-19(14-17)28(29,30)31/h4-11,14,18H,12-13,15-16H2,1-3H3.
What are the key properties of 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 528.67 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).