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

C19H19N3O3S — CID 69307023

IUPAC3-(12-ethyl-6,6-dihydroxy-4-methoxy-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(OC)CS3(O)O
InChIInChI=1S/C19H19N3O3S/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/h4-9,16,23-24H,3,11H2,1-2H3
InChIKeyXVRQZMBDPKJABR-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.25
Rot. Bonds3

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

3-(12-ethyl-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (PubChem CID 69307023) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-(12-ethyl-6,6-dihydroxy-4-methoxy-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-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile
PubChem CID69307023
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-(12-ethyl-6,6-dihydroxy-4-methoxy-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(OC)CS3(O)O
InChIInChI=1S/C19H19N3O3S/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/h4-9,16,23-24H,3,11H2,1-2H3
InChIKeyXVRQZMBDPKJABR-UHFFFAOYSA-N
XLogP4.25
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(12-ethyl-6,6-dihydroxy-4-methoxy-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-6,6-dihydroxy-4-methoxy-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-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile (CID 69307023) is 3-(12-ethyl-6,6-dihydroxy-4-methoxy-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-6,6-dihydroxy-4-methoxy-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-6,6-dihydroxy-4-methoxy-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(OC)CS3(O)O.
What is the InChIKey of 3-(12-ethyl-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
The InChIKey is XVRQZMBDPKJABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/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/h4-9,16,23-24H,3,11H2,1-2H3.
What are the key properties of 3-(12-ethyl-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile?
3-(12-ethyl-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-6,6-dihydroxy-4-methoxy-6λ4-thia-1,2-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-8-yl)benzonitrile is sourced from PubChem (CID 69307023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).