3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C19H18N4OS — CID 1388036

IUPAC3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CCCC4)c1
InChIInChI=1S/C19H18N4OS/c1-11-6-5-7-13(10-11)23-17(24)16-14-8-3-4-9-15(14)25-18(16)22-12(2)20-21-19(22)23/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyOCDHIJYPZXAUBT-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.59
Rot. Bonds1

About 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 1388036) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID1388036
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CCCC4)c1
InChIInChI=1S/C19H18N4OS/c1-11-6-5-7-13(10-11)23-17(24)16-14-8-3-4-9-15(14)25-18(16)22-12(2)20-21-19(22)23/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyOCDHIJYPZXAUBT-UHFFFAOYSA-N
XLogP3.59
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Related Compounds

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CID 709943
1-(ethylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1420323
4-(3-methylphenyl)-1-(propylsulfanyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718232
1-[(3-methylbutyl)sulfanyl]-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 22331829
3-Methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
2,3-dimethyl-5-phenyl-8-(propylsulfanyl)thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 2907715
8-(tert-butyl)-4-phenyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3140722
8-tert-butyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3769664
3,13-Dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659223
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241
5-allyl-8-anilino-2,3-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 1180112
4-allyl-1-anilino-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1190011

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 1388036) is 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is Cc1cccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CCCC4)c1.
What is the InChIKey of 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is OCDHIJYPZXAUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-11-6-5-7-13(10-11)23-17(24)16-14-8-3-4-9-15(14)25-18(16)22-12(2)20-21-19(22)23/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 350.45 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 1388036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).