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

C18H12Cl2N4OS — CID 45485501

IUPAC4-amino-13-(2,5-dichlorophenyl)-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)CC3c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-7-11(6-21)17(22)24-15-14-10(9-4-8(19)2-3-12(9)20)5-13(25)23-18(14)26-16(7)15/h2-4,10H,5H2,1H3,(H2,22,24)(H,23,25)
InChIKeyREVWRGKPRYXPFY-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.84
Rot. Bonds1

About 4-amino-13-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 45485501) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 4-amino-13-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 CID45485501
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name4-amino-13-(2,5-dichlorophenyl)-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)CC3c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-7-11(6-21)17(22)24-15-14-10(9-4-8(19)2-3-12(9)20)5-13(25)23-18(14)26-16(7)15/h2-4,10H,5H2,1H3,(H2,22,24)(H,23,25)
InChIKeyREVWRGKPRYXPFY-UHFFFAOYSA-N
XLogP4.84
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
CID 3160912
4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile
CID 3788371
(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
CID 7476921
4-(2,5-dichlorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyridin-2-one
CID 174893045
2-amino-5-(2,4-dichlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135472186
(4R)-4-(2,4-dichlorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826052
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
2-amino-4-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3330133
4-(2,4-dichlorophenyl)-7,8-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 15989737
(5S)-5-(2,4-dichlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622736
2-amino-6-(2,4-dichlorophenyl)-5-methyl-4-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
CID 3339409
(7S)-2-amino-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 39336811

Frequently Asked Questions

What is the IUPAC name of 4-amino-13-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 45485501) is 4-amino-13-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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)CC3c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-amino-13-(2,5-dichlorophenyl)-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 REVWRGKPRYXPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c1-7-11(6-21)17(22)24-15-14-10(9-4-8(19)2-3-12(9)20)5-13(25)23-18(14)26-16(7)15/h2-4,10H,5H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 4-amino-13-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 403.29 g/mol, XLogP of 4.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-13-(2,5-dichlorophenyl)-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 45485501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).