N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide

C19H16ClF3N4O2S — CID 1193748

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
SMILESC[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1
InChIInChI=1S/C19H16ClF3N4O2S/c1-9-2-4-11-14(6-9)30-17-16(11)18(29)27(26-25-17)8-15(28)24-13-7-10(19(21,22)23)3-5-12(13)20/h3,5,7,9H,2,4,6,8H2,1H3,(H,24,28)/t9-/m1/s1
InChIKeyVYIMZVJSMOBKDX-SECBINFHSA-N
MW456.88 g/mol
LogP4.29
Rot. Bonds3

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide (PubChem CID 1193748) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
PubChem CID1193748
Molecular FormulaC19H16ClF3N4O2S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
SMILESC[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1
InChIInChI=1S/C19H16ClF3N4O2S/c1-9-2-4-11-14(6-9)30-17-16(11)18(29)27(26-25-17)8-15(28)24-13-7-10(19(21,22)23)3-5-12(13)20/h3,5,7,9H,2,4,6,8H2,1H3,(H,24,28)/t9-/m1/s1
InChIKeyVYIMZVJSMOBKDX-SECBINFHSA-N
XLogP4.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1194024
N-(5-chloro-2-methylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189299
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1182115
N-(2,5-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189165
N-(2,4-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 993079
N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1193754
N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300766
ethyl 2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 16957659
ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 16800491

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide (CID 1193748) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide is C[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?
The InChIKey is VYIMZVJSMOBKDX-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-9-2-4-11-14(6-9)30-17-16(11)18(29)27(26-25-17)8-15(28)24-13-7-10(19(21,22)23)3-5-12(13)20/h3,5,7,9H,2,4,6,8H2,1H3,(H,24,28)/t9-/m1/s1.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide has a molecular weight of 456.88 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide is sourced from PubChem (CID 1193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).