ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate

C16H11NO3S2 — CID 24798179

IUPACethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate
SMILESCCOC(=O)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C16H11NO3S2/c1-2-20-16(19)12-13(18)9-7-8-21-14(9)17-10-5-3-4-6-11(10)22-15(12)17/h3-8H,2H2,1H3
InChIKeyAYKZZGSIJMYDDW-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.91
Rot. Bonds2

About ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate

ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate (PubChem CID 24798179) has the molecular formula C16H11NO3S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate
PubChem CID24798179
Molecular FormulaC16H11NO3S2
Molecular Weight329.40 g/mol
Exact Mass329.02
IUPAC Nameethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate
SMILESCCOC(=O)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C16H11NO3S2/c1-2-20-16(19)12-13(18)9-7-8-21-14(9)17-10-5-3-4-6-11(10)22-15(12)17/h3-8H,2H2,1H3
InChIKeyAYKZZGSIJMYDDW-UHFFFAOYSA-N
XLogP3.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate with MolForge

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Related Compounds

N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide
CID 163456625
ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate
CID 47079796
ethyl 2,10-dimethyl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 143408060
ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 143205243
ethyl imidazo[5,1-b][1,3]benzothiazole-3-carboxylate
CID 132577655
ethyl 5-oxo-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate
CID 122523532
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
CID 157126620
ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate
CID 138971000
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
CID 10881615
ethyl 3-hydroxy-1-oxobenzo[f]quinolizine-4-carboxylate
CID 110273598
ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate?
The IUPAC name of ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate (CID 24798179) is ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate.
What is the SMILES notation for ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate?
The canonical SMILES for ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate is CCOC(=O)c1c(=O)c2ccsc2n2c1sc1ccccc12.
What is the InChIKey of ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate?
The InChIKey is AYKZZGSIJMYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S2/c1-2-20-16(19)12-13(18)9-7-8-21-14(9)17-10-5-3-4-6-11(10)22-15(12)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate?
ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate is sourced from PubChem (CID 24798179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).