3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione

C16H8N2O2S — CID 11022687

IUPAC3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
SMILESO=C1NC(=O)c2c1c1ccsc1c1[nH]c3ccccc3c21
InChIInChI=1S/C16H8N2O2S/c19-15-11-8-5-6-21-14(8)13-10(12(11)16(20)18-15)7-3-1-2-4-9(7)17-13/h1-6,17H,(H,18,19,20)
InChIKeyUYMLBTOZRBAURE-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.42
Rot. Bonds

About 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione

3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione (PubChem CID 11022687) has the molecular formula C16H8N2O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione.

Molecular Properties

Compound Name3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
PubChem CID11022687
Molecular FormulaC16H8N2O2S
Molecular Weight292.32 g/mol
Exact Mass292.03
IUPAC Name3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
SMILESO=C1NC(=O)c2c1c1ccsc1c1[nH]c3ccccc3c21
InChIInChI=1S/C16H8N2O2S/c19-15-11-8-5-6-21-14(8)13-10(12(11)16(20)18-15)7-3-1-2-4-9(7)17-13/h1-6,17H,(H,18,19,20)
InChIKeyUYMLBTOZRBAURE-UHFFFAOYSA-N
XLogP3.42
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
CID 58420654
4,15-diazapentacyclo[12.7.0.02,6.07,12.016,21]henicosa-1(14),2(6),7,9,11,16,18,20-octaene-3,5,13-trione
CID 24763829
6-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 11782794
3-methylcyclohexene;3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 142254189
23-methyl-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 67550909
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
4-ethenyl-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
CID 142254198
6-bromo-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 165437424
17-methoxy-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
CID 11067046
17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
CID 11759995
6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;cyclopentane-1,2-diol
CID 142254288
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10638837

Frequently Asked Questions

What is the IUPAC name of 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The IUPAC name of 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione (CID 11022687) is 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione.
What is the SMILES notation for 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The canonical SMILES for 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione is O=C1NC(=O)c2c1c1ccsc1c1[nH]c3ccccc3c21.
What is the InChIKey of 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The InChIKey is UYMLBTOZRBAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O2S/c19-15-11-8-5-6-21-14(8)13-10(12(11)16(20)18-15)7-3-1-2-4-9(7)17-13/h1-6,17H,(H,18,19,20).
What are the key properties of 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione has a molecular weight of 292.32 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione is sourced from PubChem (CID 11022687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).