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

C18H12N4OS3 — CID 16659798

IUPAC13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
SMILESCSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1
InChIInChI=1S/C18H12N4OS3/c1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23/h3-8H,1-2H3
InChIKeyMIHOPTCNVPPWSH-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.64
Rot. Bonds2

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

13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one (PubChem CID 16659798) has the molecular formula C18H12N4OS3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
PubChem CID16659798
Molecular FormulaC18H12N4OS3
Molecular Weight396.52 g/mol
Exact Mass396.02
IUPAC Name13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
SMILESCSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1
InChIInChI=1S/C18H12N4OS3/c1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23/h3-8H,1-2H3
InChIKeyMIHOPTCNVPPWSH-UHFFFAOYSA-N
XLogP4.64
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The IUPAC name of 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one (CID 16659798) is 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The canonical SMILES for 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one is CSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1.
What is the InChIKey of 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
The InChIKey is MIHOPTCNVPPWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS3/c1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23/h3-8H,1-2H3.
What are the key properties of 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one?
13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one has a molecular weight of 396.52 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one is sourced from PubChem (CID 16659798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).