4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one

C17H18N4OS — CID 169224372

IUPAC4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one
SMILESO=C1c2cccc(c2)CNc2nccc(n2)CC2CCSN1C2
InChIInChI=1S/C17H18N4OS/c22-16-14-3-1-2-12(8-14)10-19-17-18-6-4-15(20-17)9-13-5-7-23-21(16)11-13/h1-4,6,8,13H,5,7,9-11H2,(H,18,19,20)
InChIKeyHRFSCPZQGSIVMY-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.76
Rot. Bonds

About 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one

4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one (PubChem CID 169224372) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one.

Molecular Properties

Compound Name4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one
PubChem CID169224372
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one
SMILESO=C1c2cccc(c2)CNc2nccc(n2)CC2CCSN1C2
InChIInChI=1S/C17H18N4OS/c22-16-14-3-1-2-12(8-14)10-19-17-18-6-4-15(20-17)9-13-5-7-23-21(16)11-13/h1-4,6,8,13H,5,7,9-11H2,(H,18,19,20)
InChIKeyHRFSCPZQGSIVMY-UHFFFAOYSA-N
XLogP2.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one?
The IUPAC name of 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one (CID 169224372) is 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one.
What is the SMILES notation for 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one?
The canonical SMILES for 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one is O=C1c2cccc(c2)CNc2nccc(n2)CC2CCSN1C2.
What is the InChIKey of 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one?
The InChIKey is HRFSCPZQGSIVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-16-14-3-1-2-12(8-14)10-19-17-18-6-4-15(20-17)9-13-5-7-23-21(16)11-13/h1-4,6,8,13H,5,7,9-11H2,(H,18,19,20).
What are the key properties of 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one?
4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-3,12,14,21-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),9(21),10,12,16(20),17-hexaen-2-one is sourced from PubChem (CID 169224372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).