4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C18H16N4O2S — CID 135475082

IUPAC4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-11-8-6-10(7-9-11)15-19-16-14-12-4-2-3-5-13(12)25-17(14)20-18(23)22(16)21-15/h6-9H,2-5H2,1H3,(H,20,23)
InChIKeyIWJCZCJXIGBHMZ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.19
Rot. Bonds2

About 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 135475082) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID135475082
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-11-8-6-10(7-9-11)15-19-16-14-12-4-2-3-5-13(12)25-17(14)20-18(23)22(16)21-15/h6-9H,2-5H2,1H3,(H,20,23)
InChIKeyIWJCZCJXIGBHMZ-UHFFFAOYSA-N
XLogP3.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 135475082) is 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is COc1ccc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCC5)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is IWJCZCJXIGBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-24-11-8-6-10(7-9-11)15-19-16-14-12-4-2-3-5-13(12)25-17(14)20-18(23)22(16)21-15/h6-9H,2-5H2,1H3,(H,20,23).
What are the key properties of 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 352.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 135475082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).