2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

C20H20FN3O2S2 — CID 3803834

IUPAC2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)nc(N)c23)CO1
InChIInChI=1S/C20H20FN3O2S2/c1-3-20(2)8-13-15(9-26-20)28-18-16(13)17(22)23-19(24-18)27-10-14(25)11-4-6-12(21)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,22,23,24)
InChIKeyLYNPVOQNIXQQPJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.63
Rot. Bonds5

About 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 3803834) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID3803834
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)nc(N)c23)CO1
InChIInChI=1S/C20H20FN3O2S2/c1-3-20(2)8-13-15(9-26-20)28-18-16(13)17(22)23-19(24-18)27-10-14(25)11-4-6-12(21)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,22,23,24)
InChIKeyLYNPVOQNIXQQPJ-UHFFFAOYSA-N
XLogP4.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (CID 3803834) is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)nc(N)c23)CO1.
What is the InChIKey of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is LYNPVOQNIXQQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-3-20(2)8-13-15(9-26-20)28-18-16(13)17(22)23-19(24-18)27-10-14(25)11-4-6-12(21)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 417.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 3803834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).