12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile

C20H14N4OS — CID 3111141

IUPAC12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
SMILESCC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)nc12
InChIInChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24)
InChIKeyZWKWARFOGHEWGC-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.48
Rot. Bonds2

About 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile

12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile (PubChem CID 3111141) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile.

Molecular Properties

Compound Name12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
PubChem CID3111141
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
SMILESCC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)nc12
InChIInChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24)
InChIKeyZWKWARFOGHEWGC-UHFFFAOYSA-N
XLogP4.48
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The IUPAC name of 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile (CID 3111141) is 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile.
What is the SMILES notation for 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The canonical SMILES for 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile is CC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)nc12.
What is the InChIKey of 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The InChIKey is ZWKWARFOGHEWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24).
What are the key properties of 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile has a molecular weight of 358.43 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile is sourced from PubChem (CID 3111141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).