9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene

C16H11ClN2OS — CID 123864483

IUPAC9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
SMILESCc1noc2c1-c1cscc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C16H11ClN2OS/c1-9-15-12-7-21-8-13(12)16(18-6-14(15)20-19-9)10-2-4-11(17)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyIOHHBMDZXABJDE-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.72
Rot. Bonds1

About 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene

9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene (PubChem CID 123864483) has the molecular formula C16H11ClN2OS and a molecular weight of 314.80 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
PubChem CID123864483
Molecular FormulaC16H11ClN2OS
Molecular Weight314.80 g/mol
Exact Mass314.03
IUPAC Name9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
SMILESCc1noc2c1-c1cscc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C16H11ClN2OS/c1-9-15-12-7-21-8-13(12)16(18-6-14(15)20-19-9)10-2-4-11(17)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyIOHHBMDZXABJDE-UHFFFAOYSA-N
XLogP4.72
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The IUPAC name of 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene (CID 123864483) is 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene.
What is the SMILES notation for 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The canonical SMILES for 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene is Cc1noc2c1-c1cscc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The InChIKey is IOHHBMDZXABJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2OS/c1-9-15-12-7-21-8-13(12)16(18-6-14(15)20-19-9)10-2-4-11(17)5-3-10/h2-5,7-8H,6H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene has a molecular weight of 314.80 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3-methyl-5-oxa-12-thia-4,8-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene is sourced from PubChem (CID 123864483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).