10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H12ClF3N2OS2 — CID 71902925

IUPAC10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CSc2ccc(Cl)c(C(F)(F)F)c2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H12ClF3N2OS2/c18-11-5-4-8(6-10(11)17(19,20)21)25-7-13-22-15(24)14-9-2-1-3-12(9)26-16(14)23-13/h4-6H,1-3,7H2,(H,22,23,24)
InChIKeyLLUAFGRPKKKPCN-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.44
Rot. Bonds3

About 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 71902925) has the molecular formula C17H12ClF3N2OS2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID71902925
Molecular FormulaC17H12ClF3N2OS2
Molecular Weight416.88 g/mol
Exact Mass416.00
IUPAC Name10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CSc2ccc(Cl)c(C(F)(F)F)c2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H12ClF3N2OS2/c18-11-5-4-8(6-10(11)17(19,20)21)25-7-13-22-15(24)14-9-2-1-3-12(9)26-16(14)23-13/h4-6H,1-3,7H2,(H,22,23,24)
InChIKeyLLUAFGRPKKKPCN-UHFFFAOYSA-N
XLogP5.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2419221
10-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4997730
10-(1,3-thiazol-2-ylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 47365130
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135720188
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7854802
10-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29201816
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4788768
N-(3-chloro-4-methoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27255972
10-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7595323
10-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3642796

Frequently Asked Questions

What is the IUPAC name of 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 71902925) is 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CSc2ccc(Cl)c(C(F)(F)F)c2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is LLUAFGRPKKKPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS2/c18-11-5-4-8(6-10(11)17(19,20)21)25-7-13-22-15(24)14-9-2-1-3-12(9)26-16(14)23-13/h4-6H,1-3,7H2,(H,22,23,24).
What are the key properties of 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 416.88 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 71902925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).