14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione

C14H7NO3S — CID 13077713

IUPAC14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione
SMILESO=c1oc2cccc3c2n(c1=O)-c1ccccc1S3
InChIInChI=1S/C14H7NO3S/c16-13-14(17)18-9-5-3-7-11-12(9)15(13)8-4-1-2-6-10(8)19-11/h1-7H
InChIKeyPXZHQCRPEPRNPR-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.41
Rot. Bonds

About 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione

14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione (PubChem CID 13077713) has the molecular formula C14H7NO3S and a molecular weight of 269.28 g/mol. Its IUPAC name is 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione.

Molecular Properties

Compound Name14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione
PubChem CID13077713
Molecular FormulaC14H7NO3S
Molecular Weight269.28 g/mol
Exact Mass269.01
IUPAC Name14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione
SMILESO=c1oc2cccc3c2n(c1=O)-c1ccccc1S3
InChIInChI=1S/C14H7NO3S/c16-13-14(17)18-9-5-3-7-11-12(9)15(13)8-4-1-2-6-10(8)19-11/h1-7H
InChIKeyPXZHQCRPEPRNPR-UHFFFAOYSA-N
XLogP2.41
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione with MolForge

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Related Compounds

2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]xanthen-9-one
CID 177106384
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
CID 165356082
17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one
CID 163361949
16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one
CID 169293267
21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627588
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
phenothiazine-10-carbaldehyde
CID 11138870
21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627698
phenothiazin-10-yl-(4-phenylpiperazin-1-yl)methanone
CID 1313122
butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)
CID 162109152
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
2-phenothiazin-10-ylacetate
CID 6988018

Frequently Asked Questions

What is the IUPAC name of 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione?
The IUPAC name of 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione (CID 13077713) is 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione.
What is the SMILES notation for 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione?
The canonical SMILES for 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione is O=c1oc2cccc3c2n(c1=O)-c1ccccc1S3.
What is the InChIKey of 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione?
The InChIKey is PXZHQCRPEPRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3S/c16-13-14(17)18-9-5-3-7-11-12(9)15(13)8-4-1-2-6-10(8)19-11/h1-7H.
What are the key properties of 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione?
14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione has a molecular weight of 269.28 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione is sourced from PubChem (CID 13077713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).