12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C20H21FN2OS3 — CID 4907337

IUPAC12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(F)cc4)c23)CO1
InChIInChI=1S/C20H21FN2OS3/c1-4-20(2)9-14-15(10-24-20)27-18-16(14)17(22-19(23-18)25-3)26-11-12-5-7-13(21)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyGIIXKLGFVKDPHZ-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.09
Rot. Bonds5

About 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 4907337) has the molecular formula C20H21FN2OS3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID4907337
Molecular FormulaC20H21FN2OS3
Molecular Weight420.60 g/mol
Exact Mass420.08
IUPAC Name12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(F)cc4)c23)CO1
InChIInChI=1S/C20H21FN2OS3/c1-4-20(2)9-14-15(10-24-20)27-18-16(14)17(22-19(23-18)25-3)26-11-12-5-7-13(21)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyGIIXKLGFVKDPHZ-UHFFFAOYSA-N
XLogP6.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 4907337) is 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(F)cc4)c23)CO1.
What is the InChIKey of 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is GIIXKLGFVKDPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS3/c1-4-20(2)9-14-15(10-24-20)27-18-16(14)17(22-19(23-18)25-3)26-11-12-5-7-13(21)8-6-12/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 420.60 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 4907337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).