13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione

C17H10N4O2S2 — CID 16659799

IUPAC13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione
SMILESCc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1
InChIInChI=1S/C17H10N4O2S2/c1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22/h2-7H,1H3,(H,20,23)
InChIKeyLPACTZLRTNDZIB-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.21
Rot. Bonds1

About 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione

13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione (PubChem CID 16659799) has the molecular formula C17H10N4O2S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione.

Molecular Properties

Compound Name13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione
PubChem CID16659799
Molecular FormulaC17H10N4O2S2
Molecular Weight366.43 g/mol
Exact Mass366.02
IUPAC Name13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione
SMILESCc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1
InChIInChI=1S/C17H10N4O2S2/c1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22/h2-7H,1H3,(H,20,23)
InChIKeyLPACTZLRTNDZIB-UHFFFAOYSA-N
XLogP3.21
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione with MolForge

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Related Compounds

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CID 11515548
CID 11530404
CID 11530404
CID 11574901
CID 11574901
CID 16659643
CID 16659643
CID 16659645
CID 16659645
CID 23634249
CID 23634249
CID 54580485
CID 54580485
CID 54585405
CID 54585405

Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione?
The IUPAC name of 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione (CID 16659799) is 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione.
What is the SMILES notation for 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione?
The canonical SMILES for 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione is Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1.
What is the InChIKey of 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione?
The InChIKey is LPACTZLRTNDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2S2/c1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22/h2-7H,1H3,(H,20,23).
What are the key properties of 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione?
13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione has a molecular weight of 366.43 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione is sourced from PubChem (CID 16659799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).