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

C19H18N4OS — CID 71191084

IUPAC4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1nc2c(sc3nccc(NC)c32)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C19H18N4OS/c1-4-14-22-16-15-13(20-3)9-10-21-18(15)25-17(16)19(24)23(14)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyDIKFXRMZIJYPBT-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.91
Rot. Bonds3

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

4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 71191084) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 Name4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID71191084
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1nc2c(sc3nccc(NC)c32)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C19H18N4OS/c1-4-14-22-16-15-13(20-3)9-10-21-18(15)25-17(16)19(24)23(14)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyDIKFXRMZIJYPBT-UHFFFAOYSA-N
XLogP3.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 71191084) is 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCc1nc2c(sc3nccc(NC)c32)c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 DIKFXRMZIJYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-4-14-22-16-15-13(20-3)9-10-21-18(15)25-17(16)19(24)23(14)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3,(H,20,21).
What are the key properties of 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 350.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-13-(methylamino)-5-(4-methylphenyl)-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 71191084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).