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

C18H17FN2O2S2 — CID 39524864

IUPAC10-[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
SMILESCn1c(SCCOc2cccc(F)c2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H17FN2O2S2/c1-21-17(22)15-13-6-3-7-14(13)25-16(15)20-18(21)24-9-8-23-12-5-2-4-11(19)10-12/h2,4-5,10H,3,6-9H2,1H3
InChIKeyFCYYEVVLHFZQQU-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 39524864) has the molecular formula C18H17FN2O2S2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID39524864
Molecular FormulaC18H17FN2O2S2
Molecular Weight376.48 g/mol
Exact Mass376.07
IUPAC Name10-[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
SMILESCn1c(SCCOc2cccc(F)c2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H17FN2O2S2/c1-21-17(22)15-13-6-3-7-14(13)25-16(15)20-18(21)24-9-8-23-12-5-2-4-11(19)10-12/h2,4-5,10H,3,6-9H2,1H3
InChIKeyFCYYEVVLHFZQQU-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 112773819
11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362977
10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 43061101
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
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
10-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40949480
11-methyl-10-(2-piperidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
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10-(5-hydroxypentylsulfanyl)-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 51102991
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCCOc2cccc(F)c2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 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?
The InChIKey is FCYYEVVLHFZQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S2/c1-21-17(22)15-13-6-3-7-14(13)25-16(15)20-18(21)24-9-8-23-12-5-2-4-11(19)10-12/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 376.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39524864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).