4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

C18H13ClN4OS — CID 2941406

IUPAC4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4OS/c1-8-12(7-20)17(21)23-15-14-11(9-2-4-10(19)5-3-9)6-13(24)22-18(14)25-16(8)15/h2-5,11H,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyQMLBYZIEHLGHNP-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.19
Rot. Bonds1

About 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 2941406) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
PubChem CID2941406
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4OS/c1-8-12(7-20)17(21)23-15-14-11(9-2-4-10(19)5-3-9)6-13(24)22-18(14)25-16(8)15/h2-5,11H,6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyQMLBYZIEHLGHNP-UHFFFAOYSA-N
XLogP4.19
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The IUPAC name of 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (CID 2941406) is 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.
What is the SMILES notation for 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The canonical SMILES for 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is QMLBYZIEHLGHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-8-12(7-20)17(21)23-15-14-11(9-2-4-10(19)5-3-9)6-13(24)22-18(14)25-16(8)15/h2-5,11H,6H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile has a molecular weight of 368.85 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-13-(4-chlorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is sourced from PubChem (CID 2941406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).