2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H22F3N3O2S — CID 28529731

IUPAC2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC4)c1
InChIInChI=1S/C26H22F3N3O2S/c1-15-6-4-7-16(12-15)23-31-24-22(19-10-2-3-11-20(19)35-24)25(34)32(23)14-21(33)30-18-9-5-8-17(13-18)26(27,28)29/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,30,33)
InChIKeySKRBLLQISHVQCQ-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.97
Rot. Bonds4

About 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 28529731) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID28529731
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC4)c1
InChIInChI=1S/C26H22F3N3O2S/c1-15-6-4-7-16(12-15)23-31-24-22(19-10-2-3-11-20(19)35-24)25(34)32(23)14-21(33)30-18-9-5-8-17(13-18)26(27,28)29/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,30,33)
InChIKeySKRBLLQISHVQCQ-UHFFFAOYSA-N
XLogP5.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 28529814
N-(4-chloro-2-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529708
N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529827
2-[10-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]acetic acid
CID 28898979
2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22330496
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528800
N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528820
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28528792
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40949362
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 3370452
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2432771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 28529731) is 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC4)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SKRBLLQISHVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-15-6-4-7-16(12-15)23-31-24-22(19-10-2-3-11-20(19)35-24)25(34)32(23)14-21(33)30-18-9-5-8-17(13-18)26(27,28)29/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,30,33).
What are the key properties of 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 28529731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).