10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H19FN2O2S2 — CID 4041608

IUPAC10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H19FN2O2S2/c1-2-10-23-19(24)17-13-6-5-9-16(13)27-18(17)22-20(23)26-12-11-25-15-8-4-3-7-14(15)21/h2-4,7-8H,1,5-6,9-12H2
InChIKeyVPJUAYRGXLVLAJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.44
Rot. Bonds7

About 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 4041608) has the molecular formula C20H19FN2O2S2 and a molecular weight of 402.52 g/mol. Its IUPAC name is 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID4041608
Molecular FormulaC20H19FN2O2S2
Molecular Weight402.52 g/mol
Exact Mass402.09
IUPAC Name10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H19FN2O2S2/c1-2-10-23-19(24)17-13-6-5-9-16(13)27-18(17)22-20(23)26-12-11-25-15-8-4-3-7-14(15)21/h2-4,7-8H,1,5-6,9-12H2
InChIKeyVPJUAYRGXLVLAJ-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-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-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 4041608) is 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-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-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-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-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=CCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is VPJUAYRGXLVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S2/c1-2-10-23-19(24)17-13-6-5-9-16(13)27-18(17)22-20(23)26-12-11-25-15-8-4-3-7-14(15)21/h2-4,7-8H,1,5-6,9-12H2.
What are the key properties of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 402.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 4041608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).