5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one

C16H10N6OS — CID 134853166

IUPAC5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
SMILESCc1ccc(-c2n[nH]n3c2nc(=O)c2sc4nccnc4c23)cc1
InChIInChI=1S/C16H10N6OS/c1-8-2-4-9(5-3-8)10-14-19-15(23)13-12(22(14)21-20-10)11-16(24-13)18-7-6-17-11/h2-7,21H,1H3
InChIKeyMRMQEJIGCCIEKN-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.55
Rot. Bonds1

About 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one

5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one (PubChem CID 134853166) has the molecular formula C16H10N6OS and a molecular weight of 334.36 g/mol. Its IUPAC name is 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
PubChem CID134853166
Molecular FormulaC16H10N6OS
Molecular Weight334.36 g/mol
Exact Mass334.06
IUPAC Name5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
SMILESCc1ccc(-c2n[nH]n3c2nc(=O)c2sc4nccnc4c23)cc1
InChIInChI=1S/C16H10N6OS/c1-8-2-4-9(5-3-8)10-14-19-15(23)13-12(22(14)21-20-10)11-16(24-13)18-7-6-17-11/h2-7,21H,1H3
InChIKeyMRMQEJIGCCIEKN-UHFFFAOYSA-N
XLogP2.55
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one with MolForge

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Related Compounds

9-dimethylamino-2-methyl-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11501465
9-dimethylamino-2-n-butyl-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11654379
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
9-dimethylamino-2-ethyl-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11530971
US20250154162, Example 3
CID 169781058
US20250154162, Example 49
CID 176733489
US20250154162, Example 50
CID 176733490
11,13-Dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 2816071
11,13-dimethyl-5-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 5714798
5-[(E)-benzylideneamino]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 9583956
7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 175190304
7-[3-(Dibutylamino)propyl]-5-phenyl-10-thia-2,3,4,7,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16),12,14-hexaen-8-one
CID 60148352

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The IUPAC name of 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one (CID 134853166) is 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one.
What is the SMILES notation for 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The canonical SMILES for 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one is Cc1ccc(-c2n[nH]n3c2nc(=O)c2sc4nccnc4c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The InChIKey is MRMQEJIGCCIEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6OS/c1-8-2-4-9(5-3-8)10-14-19-15(23)13-12(22(14)21-20-10)11-16(24-13)18-7-6-17-11/h2-7,21H,1H3.
What are the key properties of 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one has a molecular weight of 334.36 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one is sourced from PubChem (CID 134853166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).