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

C17H10N4OS3 — CID 16659647

IUPAC13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one
SMILESCc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1
InChIInChI=1S/C17H10N4OS3/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)
InChIKeyNXMGTJOJPFRFER-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.58
Rot. Bonds1

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

13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one (PubChem CID 16659647) has the molecular formula C17H10N4OS3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one.

Molecular Properties

Compound Name13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one
PubChem CID16659647
Molecular FormulaC17H10N4OS3
Molecular Weight382.50 g/mol
Exact Mass382.00
IUPAC Name13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one
SMILESCc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1
InChIInChI=1S/C17H10N4OS3/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)
InChIKeyNXMGTJOJPFRFER-UHFFFAOYSA-N
XLogP4.58
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

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13-(4-Chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
CID 16659643
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5-(4-Bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
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5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
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Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one?
The IUPAC name of 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one (CID 16659647) is 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one.
What is the SMILES notation for 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one?
The canonical SMILES for 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one is Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1.
What is the InChIKey of 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one?
The InChIKey is NXMGTJOJPFRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4OS3/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)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one?
13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one has a molecular weight of 382.50 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one is sourced from PubChem (CID 16659647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).