methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate

C20H18N4O2S — CID 14071270

IUPACmethyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
SMILESCOC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1)=NCc1nnc(C)n1-3
InChIInChI=1S/C20H18N4O2S/c1-11-22-23-16-10-21-18(12-6-4-3-5-7-12)17-14-8-13(20(25)26-2)9-15(14)27-19(17)24(11)16/h3-7,13H,8-10H2,1-2H3
InChIKeyIHMLJLXOWZBUOE-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.88
Rot. Bonds2

About methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate

methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate (PubChem CID 14071270) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
PubChem CID14071270
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
SMILESCOC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1)=NCc1nnc(C)n1-3
InChIInChI=1S/C20H18N4O2S/c1-11-22-23-16-10-21-18(12-6-4-3-5-7-12)17-14-8-13(20(25)26-2)9-15(14)27-19(17)24(11)16/h3-7,13H,8-10H2,1-2H3
InChIKeyIHMLJLXOWZBUOE-UHFFFAOYSA-N
XLogP2.88
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate?
The IUPAC name of methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate (CID 14071270) is methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate.
What is the SMILES notation for methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate?
The canonical SMILES for methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate is COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1)=NCc1nnc(C)n1-3.
What is the InChIKey of methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate?
The InChIKey is IHMLJLXOWZBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-11-22-23-16-10-21-18(12-6-4-3-5-7-12)17-14-8-13(20(25)26-2)9-15(14)27-19(17)24(11)16/h3-7,13H,8-10H2,1-2H3.
What are the key properties of methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate?
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate has a molecular weight of 378.46 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate is sourced from PubChem (CID 14071270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).