3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

C19H17N3O3S — CID 69307025

IUPAC3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-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(OC)CS3(=O)=O
InChIInChI=1S/C19H17N3O3S/c1-3-14-7-8-15-17(13-6-4-5-12(9-13)10-20)19-18(21-22(14)15)16(25-2)11-26(19,23)24/h4-9,16H,3,11H2,1-2H3
InChIKeyBMFUZXPQBTURJG-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.91
Rot. Bonds3

About 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile

3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (PubChem CID 69307025) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-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-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
PubChem CID69307025
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-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(OC)CS3(=O)=O
InChIInChI=1S/C19H17N3O3S/c1-3-14-7-8-15-17(13-6-4-5-12(9-13)10-20)19-18(21-22(14)15)16(25-2)11-26(19,23)24/h4-9,16H,3,11H2,1-2H3
InChIKeyBMFUZXPQBTURJG-UHFFFAOYSA-N
XLogP2.91
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-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-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (CID 69307025) is 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-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-methoxy-6,6-dioxo-6λ6-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-methoxy-6,6-dioxo-6λ6-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(OC)CS3(=O)=O.
What is the InChIKey of 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The InChIKey is BMFUZXPQBTURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-14-7-8-15-17(13-6-4-5-12(9-13)10-20)19-18(21-22(14)15)16(25-2)11-26(19,23)24/h4-9,16H,3,11H2,1-2H3.
What are the key properties of 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-4-methoxy-6,6-dioxo-6λ6-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is sourced from PubChem (CID 69307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).