3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C20H20N4O2S2 — CID 1361981

IUPAC3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C20H20N4O2S2/c1-3-27-20-22-21-19-23(12-8-10-13(26-2)11-9-12)17(25)16-14-6-4-5-7-15(14)28-18(16)24(19)20/h8-11H,3-7H2,1-2H3
InChIKeyLVEFICUKESEWSQ-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.09
Rot. Bonds4

About 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 1361981) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID1361981
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C20H20N4O2S2/c1-3-27-20-22-21-19-23(12-8-10-13(26-2)11-9-12)17(25)16-14-6-4-5-7-15(14)28-18(16)24(19)20/h8-11H,3-7H2,1-2H3
InChIKeyLVEFICUKESEWSQ-UHFFFAOYSA-N
XLogP4.09
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 1361981) is 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is LVEFICUKESEWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-3-27-20-22-21-19-23(12-8-10-13(26-2)11-9-12)17(25)16-14-6-4-5-7-15(14)28-18(16)24(19)20/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 412.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 1361981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).