7-(2-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

C18H16N4OS — CID 709943

IUPAC7-(2-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
SMILESCc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCCC3
InChIInChI=1S/C18H16N4OS/c1-11-6-2-4-8-13(11)22-16(23)15-12-7-3-5-9-14(12)24-17(15)21-10-19-20-18(21)22/h2,4,6,8,10H,3,5,7,9H2,1H3
InChIKeyYAVXIBYTODOOOQ-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.28
Rot. Bonds1

About 7-(2-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

7-(2-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 709943) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 7-(2-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 Name7-(2-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 CID709943
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name7-(2-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
SMILESCc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCCC3
InChIInChI=1S/C18H16N4OS/c1-11-6-2-4-8-13(11)22-16(23)15-12-7-3-5-9-14(12)24-17(15)21-10-19-20-18(21)22/h2,4,6,8,10H,3,5,7,9H2,1H3
InChIKeyYAVXIBYTODOOOQ-UHFFFAOYSA-N
XLogP3.28
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-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 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-propyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 142735823
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-Benzylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658950
4,8-dibenzyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 658958
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-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 7-(2-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 709943) is 7-(2-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 7-(2-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 7-(2-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 Cc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCCC3.
What is the InChIKey of 7-(2-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 YAVXIBYTODOOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-6-2-4-8-13(11)22-16(23)15-12-7-3-5-9-14(12)24-17(15)21-10-19-20-18(21)22/h2,4,6,8,10H,3,5,7,9H2,1H3.
What are the key properties of 7-(2-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?
7-(2-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 336.42 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-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 709943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).