13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

C17H9ClN4OS — CID 16659643

IUPAC13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESO=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClN4OS/c18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23/h1-8,19H
InChIKeyGOYJLRKZEAXDRY-UHFFFAOYSA-N
MW352.81 g/mol
LogP4.13
Rot. Bonds1

About 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (PubChem CID 16659643) has the molecular formula C17H9ClN4OS and a molecular weight of 352.81 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
PubChem CID16659643
Molecular FormulaC17H9ClN4OS
Molecular Weight352.81 g/mol
Exact Mass352.02
IUPAC Name13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESO=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClN4OS/c18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23/h1-8,19H
InChIKeyGOYJLRKZEAXDRY-UHFFFAOYSA-N
XLogP4.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The IUPAC name of 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (CID 16659643) is 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The canonical SMILES for 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1.
What is the InChIKey of 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The InChIKey is GOYJLRKZEAXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4OS/c18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23/h1-8,19H.
What are the key properties of 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one has a molecular weight of 352.81 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is sourced from PubChem (CID 16659643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).