N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide

C19H15ClF3N3O2S2 — CID 40949522

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide
SMILESCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H15ClF3N3O2S2/c1-26-17(28)14-9-4-2-7-12(9)30-16(14)25-18(26)29-8-13(27)24-15-10(19(21,22)23)5-3-6-11(15)20/h3,5-6H,2,4,7-8H2,1H3,(H,24,27)
InChIKeyIXFSLGSYGDINTF-UHFFFAOYSA-N
MW473.93 g/mol
LogP4.89
Rot. Bonds4

About N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide (PubChem CID 40949522) has the molecular formula C19H15ClF3N3O2S2 and a molecular weight of 473.93 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide
PubChem CID40949522
Molecular FormulaC19H15ClF3N3O2S2
Molecular Weight473.93 g/mol
Exact Mass473.02
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide
SMILESCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H15ClF3N3O2S2/c1-26-17(28)14-9-4-2-7-12(9)30-16(14)25-18(26)29-8-13(27)24-15-10(19(21,22)23)5-3-6-11(15)20/h3,5-6H,2,4,7-8H2,1H3,(H,24,27)
InChIKeyIXFSLGSYGDINTF-UHFFFAOYSA-N
XLogP4.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-diethylphenyl)-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]acetamide
CID 40949413
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
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 40781429
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2218751
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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]acetamide
CID 40949507
N-(5-chloro-2-pyridinyl)-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]acetamide
CID 2491253
N-(2,6-dichlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3572376
N-[(2-chlorophenyl)methyl]-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]acetamide
CID 2491500
N-(3-chloro-4-methylphenyl)-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]acetamide
CID 40949396
N-(4-fluorophenyl)-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]acetamide
CID 1176461
N-(2-bromophenyl)-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]acetamide
CID 40949501
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772865

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide (CID 40949522) is N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide is Cn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide?
The InChIKey is IXFSLGSYGDINTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S2/c1-26-17(28)14-9-4-2-7-12(9)30-16(14)25-18(26)29-8-13(27)24-15-10(19(21,22)23)5-3-6-11(15)20/h3,5-6H,2,4,7-8H2,1H3,(H,24,27).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide has a molecular weight of 473.93 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-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]acetamide is sourced from PubChem (CID 40949522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).