5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H18N4OS — CID 11646239

IUPAC5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nccc(N5CCCC5)c43)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-13-4-6-14(7-5-13)24-12-22-17-16-15(23-10-2-3-11-23)8-9-21-19(16)26-18(17)20(24)25/h4-9,12H,2-3,10-11H2,1H3
InChIKeyKLUGMOXPPLKJQB-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.90
Rot. Bonds2

About 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11646239) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11646239
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nccc(N5CCCC5)c43)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-13-4-6-14(7-5-13)24-12-22-17-16-15(23-10-2-3-11-23)8-9-21-19(16)26-18(17)20(24)25/h4-9,12H,2-3,10-11H2,1H3
InChIKeyKLUGMOXPPLKJQB-UHFFFAOYSA-N
XLogP3.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11646239) is 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1ccc(-n2cnc3c(sc4nccc(N5CCCC5)c43)c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is KLUGMOXPPLKJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-4-6-14(7-5-13)24-12-22-17-16-15(23-10-2-3-11-23)8-9-21-19(16)26-18(17)20(24)25/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 362.46 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11646239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).