12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile

C16H11ClN4O2S — CID 163363302

IUPAC12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C1c1ccc(Cl)cc1)CCS3
InChIInChI=1S/C16H11ClN4O2S/c17-9-3-1-8(2-4-9)11-10(7-18)13(19)23-14-12(11)15(22)21-5-6-24-16(21)20-14/h1-4,11H,5-6,19H2
InChIKeyPQMCWIXZRSVUGM-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.22
Rot. Bonds1

About 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile

12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile (PubChem CID 163363302) has the molecular formula C16H11ClN4O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile.

Molecular Properties

Compound Name12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
PubChem CID163363302
Molecular FormulaC16H11ClN4O2S
Molecular Weight358.81 g/mol
Exact Mass358.03
IUPAC Name12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C1c1ccc(Cl)cc1)CCS3
InChIInChI=1S/C16H11ClN4O2S/c17-9-3-1-8(2-4-9)11-10(7-18)13(19)23-14-12(11)15(22)21-5-6-24-16(21)20-14/h1-4,11H,5-6,19H2
InChIKeyPQMCWIXZRSVUGM-UHFFFAOYSA-N
XLogP2.22
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The IUPAC name of 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile (CID 163363302) is 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile.
What is the SMILES notation for 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The canonical SMILES for 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile is N#CC1=C(N)Oc2nc3n(c(=O)c2C1c1ccc(Cl)cc1)CCS3.
What is the InChIKey of 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The InChIKey is PQMCWIXZRSVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2S/c17-9-3-1-8(2-4-9)11-10(7-18)13(19)23-14-12(11)15(22)21-5-6-24-16(21)20-14/h1-4,11H,5-6,19H2.
What are the key properties of 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile has a molecular weight of 358.81 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-10-(4-chlorophenyl)-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile is sourced from PubChem (CID 163363302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).