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

C20H20N4OS — CID 143160306

IUPAC5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCNc1ccnc2sc3c(=O)n(-c4ccc(C)c(C)c4)c(C)nc3c12
InChIInChI=1S/C20H20N4OS/c1-5-21-15-8-9-22-19-16(15)17-18(26-19)20(25)24(13(4)23-17)14-7-6-11(2)12(3)10-14/h6-10H,5H2,1-4H3,(H,21,22)
InChIKeyFUMKRXBNNRZUSM-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.35
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160306) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160306
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCNc1ccnc2sc3c(=O)n(-c4ccc(C)c(C)c4)c(C)nc3c12
InChIInChI=1S/C20H20N4OS/c1-5-21-15-8-9-22-19-16(15)17-18(26-19)20(25)24(13(4)23-17)14-7-6-11(2)12(3)10-14/h6-10H,5H2,1-4H3,(H,21,22)
InChIKeyFUMKRXBNNRZUSM-UHFFFAOYSA-N
XLogP4.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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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Related Compounds

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
13-(dimethylamino)-5-(4-ethylphenyl)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11501465
13-(2-hydroxyethylamino)-4-methyl-5-(4-methylcyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143159822
5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844996
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143487424
4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11654379
3-(3,4-dimethylphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117785
5,8-dichloro-N-ethyl-6-methylquinolin-4-amine
CID 104728177
4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155824
4-ethoxy-5-[3-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155835
13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160095

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160306) is 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCNc1ccnc2sc3c(=O)n(-c4ccc(C)c(C)c4)c(C)nc3c12.
What is the InChIKey of 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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 FUMKRXBNNRZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-5-21-15-8-9-22-19-16(15)17-18(26-19)20(25)24(13(4)23-17)14-7-6-11(2)12(3)10-14/h6-10H,5H2,1-4H3,(H,21,22).
What are the key properties of 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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 364.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-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 143160306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).