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

C18H16ClFN4O2S — CID 1182115

IUPACN-(3-chloro-4-fluorophenyl)-2-[(7S)-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)Nc4ccc(F)c(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C18H16ClFN4O2S/c1-9-2-4-11-14(6-9)27-17-16(11)18(26)24(23-22-17)8-15(25)21-10-3-5-13(20)12(19)7-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,21,25)/t9-/m0/s1
InChIKeyUXALLKYGOYSWDS-VIFPVBQESA-N
MW406.87 g/mol
LogP3.41
Rot. Bonds3

About 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

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 (PubChem CID 1182115) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
PubChem CID1182115
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(7S)-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)Nc4ccc(F)c(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C18H16ClFN4O2S/c1-9-2-4-11-14(6-9)27-17-16(11)18(26)24(23-22-17)8-15(25)21-10-3-5-13(20)12(19)7-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,21,25)/t9-/m0/s1
InChIKeyUXALLKYGOYSWDS-VIFPVBQESA-N
XLogP3.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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

N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
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
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-(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
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-[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
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
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
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-(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-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is UXALLKYGOYSWDS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c1-9-2-4-11-14(6-9)27-17-16(11)18(26)24(23-22-17)8-15(25)21-10-3-5-13(20)12(19)7-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,21,25)/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.87 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1182115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).