4-amino-13-(2,3-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 45485556

IUPAC4-amino-13-(2,3-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)CC3c1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-7-10(6-21)17(22)24-15-13-9(8-3-2-4-11(19)14(8)20)5-12(25)23-18(13)26-16(7)15/h2-4,9H,5H2,1H3,(H2,22,24)(H,23,25)
InChIKeyPRTAYUOEAFHVKL-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.84
Rot. Bonds1

About 4-amino-13-(2,3-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-(2,3-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 45485556) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 4-amino-13-(2,3-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-(2,3-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 CID45485556
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name4-amino-13-(2,3-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)CC3c1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-7-10(6-21)17(22)24-15-13-9(8-3-2-4-11(19)14(8)20)5-12(25)23-18(13)26-16(7)15/h2-4,9H,5H2,1H3,(H2,22,24)(H,23,25)
InChIKeyPRTAYUOEAFHVKL-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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-13-(2,3-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-(2,3-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 45485556) is 4-amino-13-(2,3-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-(2,3-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-(2,3-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)CC3c1cccc(Cl)c1Cl.
What is the InChIKey of 4-amino-13-(2,3-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 PRTAYUOEAFHVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c1-7-10(6-21)17(22)24-15-13-9(8-3-2-4-11(19)14(8)20)5-12(25)23-18(13)26-16(7)15/h2-4,9H,5H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 4-amino-13-(2,3-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-(2,3-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-(2,3-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 45485556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).