11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H17F3N2O2S2 — CID 60524129

IUPAC11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2ccc(OCC(F)(F)F)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H17F3N2O2S2/c1-24-17(25)15-13-3-2-4-14(13)28-16(15)23-18(24)27-9-11-5-7-12(8-6-11)26-10-19(20,21)22/h5-8H,2-4,9-10H2,1H3
InChIKeyVFHPNMUXJWBAGQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.72
Rot. Bonds5

About 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 60524129) has the molecular formula C19H17F3N2O2S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID60524129
Molecular FormulaC19H17F3N2O2S2
Molecular Weight426.49 g/mol
Exact Mass426.07
IUPAC Name11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2ccc(OCC(F)(F)F)cc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H17F3N2O2S2/c1-24-17(25)15-13-3-2-4-14(13)28-16(15)23-18(24)27-9-11-5-7-12(8-6-11)26-10-19(20,21)22/h5-8H,2-4,9-10H2,1H3
InChIKeyVFHPNMUXJWBAGQ-UHFFFAOYSA-N
XLogP4.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-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-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169041
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
10-[2-(3-fluorophenoxy)ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39524864
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-(4-phenylmethoxyphenyl)acetamide
CID 40949384
10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176
N-[[4-(difluoromethoxy)phenyl]methyl]-N-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 37059220
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
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]acetate
CID 7119501

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 60524129) is 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-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 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCc2ccc(OCC(F)(F)F)cc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is VFHPNMUXJWBAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S2/c1-24-17(25)15-13-3-2-4-14(13)28-16(15)23-18(24)27-9-11-5-7-12(8-6-11)26-10-19(20,21)22/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 426.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 60524129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).