3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

C18H17N3O3S — CID 69306997

IUPAC3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(O)O
InChIInChI=1S/C18H17N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22-24H,2,10H2,1H3
InChIKeyNFHHODJJNPFHQO-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.59
Rot. Bonds2

About 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (PubChem CID 69306997) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile.

Molecular Properties

Compound Name3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
PubChem CID69306997
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(O)O
InChIInChI=1S/C18H17N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22-24H,2,10H2,1H3
InChIKeyNFHHODJJNPFHQO-UHFFFAOYSA-N
XLogP3.59
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The IUPAC name of 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (CID 69306997) is 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile.
What is the SMILES notation for 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The canonical SMILES for 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c3c(nn12)C(O)CS3(O)O.
What is the InChIKey of 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The InChIKey is NFHHODJJNPFHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-13-6-7-14-16(12-5-3-4-11(8-12)9-19)18-17(20-21(13)14)15(22)10-25(18,23)24/h3-8,15,22-24H,2,10H2,1H3.
What are the key properties of 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile has a molecular weight of 355.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-4,6,6-trihydroxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is sourced from PubChem (CID 69306997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).