5-(3-chloroanilino)-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

C16H9ClN4O3S — CID 22424033

IUPAC5-(3-chloroanilino)-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
SMILESO=c1c2cc3c(cc2nc2sc(Nc4cccc(Cl)c4)nn12)OCO3
InChIInChI=1S/C16H9ClN4O3S/c17-8-2-1-3-9(4-8)18-15-20-21-14(22)10-5-12-13(24-7-23-12)6-11(10)19-16(21)25-15/h1-6H,7H2,(H,18,20)
InChIKeyFOINPBXFMZEOAS-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.43
Rot. Bonds2

About 5-(3-chloroanilino)-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-(3-chloroanilino)-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 22424033) has the molecular formula C16H9ClN4O3S and a molecular weight of 372.79 g/mol. Its IUPAC name is 5-(3-chloroanilino)-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-(3-chloroanilino)-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 CID22424033
Molecular FormulaC16H9ClN4O3S
Molecular Weight372.79 g/mol
Exact Mass372.01
IUPAC Name5-(3-chloroanilino)-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
SMILESO=c1c2cc3c(cc2nc2sc(Nc4cccc(Cl)c4)nn12)OCO3
InChIInChI=1S/C16H9ClN4O3S/c17-8-2-1-3-9(4-8)18-15-20-21-14(22)10-5-12-13(24-7-23-12)6-11(10)19-16(21)25-15/h1-6H,7H2,(H,18,20)
InChIKeyFOINPBXFMZEOAS-UHFFFAOYSA-N
XLogP3.43
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3-chloroanilino)-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-(3-chloroanilino)-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-(3-chloroanilino)-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 22424033) is 5-(3-chloroanilino)-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-(3-chloroanilino)-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-(3-chloroanilino)-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 O=c1c2cc3c(cc2nc2sc(Nc4cccc(Cl)c4)nn12)OCO3.
What is the InChIKey of 5-(3-chloroanilino)-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 FOINPBXFMZEOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3S/c17-8-2-1-3-9(4-8)18-15-20-21-14(22)10-5-12-13(24-7-23-12)6-11(10)19-16(21)25-15/h1-6H,7H2,(H,18,20).
What are the key properties of 5-(3-chloroanilino)-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-(3-chloroanilino)-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 372.79 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-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 22424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).