5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one

C17H12N4O4S — CID 27443539

IUPAC5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
SMILESCOc1ccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)cc1
InChIInChI=1S/C17H12N4O4S/c1-23-10-4-2-9(3-5-10)18-16-20-21-15(22)11-6-13-14(25-8-24-13)7-12(11)19-17(21)26-16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyQAUAFLTZPYKDQY-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.79
Rot. Bonds3

About 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one

5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one (PubChem CID 27443539) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one.

Molecular Properties

Compound Name5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
PubChem CID27443539
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC Name5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
SMILESCOc1ccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)cc1
InChIInChI=1S/C17H12N4O4S/c1-23-10-4-2-9(3-5-10)18-16-20-21-15(22)11-6-13-14(25-8-24-13)7-12(11)19-17(21)26-16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyQAUAFLTZPYKDQY-UHFFFAOYSA-N
XLogP2.79
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The IUPAC name of 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one (CID 27443539) is 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one.
What is the SMILES notation for 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The canonical SMILES for 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one is COc1ccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)cc1.
What is the InChIKey of 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The InChIKey is QAUAFLTZPYKDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c1-23-10-4-2-9(3-5-10)18-16-20-21-15(22)11-6-13-14(25-8-24-13)7-12(11)19-17(21)26-16/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one has a molecular weight of 368.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one is sourced from PubChem (CID 27443539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).