17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

C13H7N3OS — CID 10060817

IUPAC17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESO=c1c2ncccc2nc2sc3ccccc3n12
InChIInChI=1S/C13H7N3OS/c17-12-11-8(4-3-7-14-11)15-13-16(12)9-5-1-2-6-10(9)18-13/h1-7H
InChIKeyFQECGLQDJXKXBI-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.46
Rot. Bonds

About 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (PubChem CID 10060817) has the molecular formula C13H7N3OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.

Molecular Properties

Compound Name17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
PubChem CID10060817
Molecular FormulaC13H7N3OS
Molecular Weight253.29 g/mol
Exact Mass253.03
IUPAC Name17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESO=c1c2ncccc2nc2sc3ccccc3n12
InChIInChI=1S/C13H7N3OS/c17-12-11-8(4-3-7-14-11)15-13-16(12)9-5-1-2-6-10(9)18-13/h1-7H
InChIKeyFQECGLQDJXKXBI-UHFFFAOYSA-N
XLogP2.46
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one with MolForge

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Related Compounds

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CID 170777378
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CID 15134484
2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile
CID 23911807
13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
CID 10884919
14-amino-13-(1,3-benzothiazol-2-yl)-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
CID 11058239
4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 12857966
2-hydroxy-3-phenylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135418971
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
1,2-dimethylimidazo[2,1-b][1,3]benzothiazole
CID 70385132
ethane;9-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 144782380
2-(3-phenyl-N-(3-phenylphenyl)anilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394880

Frequently Asked Questions

What is the IUPAC name of 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The IUPAC name of 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (CID 10060817) is 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.
What is the SMILES notation for 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The canonical SMILES for 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is O=c1c2ncccc2nc2sc3ccccc3n12.
What is the InChIKey of 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The InChIKey is FQECGLQDJXKXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS/c17-12-11-8(4-3-7-14-11)15-13-16(12)9-5-1-2-6-10(9)18-13/h1-7H.
What are the key properties of 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one has a molecular weight of 253.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is sourced from PubChem (CID 10060817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).