ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate

C18H21NO2S — CID 127035828

IUPACethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIInChI=1S/C18H21NO2S/c1-2-21-18(20)19-10-7-14-5-3-4-6-16(14)13-17-15(8-11-19)9-12-22-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3
InChIKeyQXENIDYJYZUXDA-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.90
Rot. Bonds1

About ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate

ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate (PubChem CID 127035828) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate.

Molecular Properties

Compound Nameethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate
PubChem CID127035828
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nameethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIInChI=1S/C18H21NO2S/c1-2-21-18(20)19-10-7-14-5-3-4-6-16(14)13-17-15(8-11-19)9-12-22-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3
InChIKeyQXENIDYJYZUXDA-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate with MolForge

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Related Compounds

10-Methyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
CID 11637457
10-Methyl-4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene
CID 122205437
10-Prop-2-enyl-6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene
CID 11601627
1-Piperazinecarboxylic acid, 4-(4,9-dihydrobenzo[e]thieno[2,3-b]thiepin-4-yl)-, ethyl ester
CID 612245
Ethyl 6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene-10-carboxylate
CID 127035829
Ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate
CID 127035830
Ethyl 1-(2-thienyl)-1,2,3,4-tetrahydro-2-isoquinolinecarboxylate
CID 11580112
Tert-butyl 2-[2-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474323
Tert-butyl 2-(4-fluorophenyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474387
Tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
CID 174674202
Tert-butyl 7-fluorospiro[3,4-dihydroisoquinoline-1,4'-cyclopenta[b]thiophene]-2-carboxylate
CID 178460085
Ethyl 1-[5-(2-ethyloxycarbonyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-2-thienyl]-1,2,3,4-tetrahydro-2-isoquinolinecarboxylate
CID 129696314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate?
The IUPAC name of ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate (CID 127035828) is ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate.
What is the SMILES notation for ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate?
The canonical SMILES for ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate is CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1.
What is the InChIKey of ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate?
The InChIKey is QXENIDYJYZUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-2-21-18(20)19-10-7-14-5-3-4-6-16(14)13-17-15(8-11-19)9-12-22-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3.
What are the key properties of ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate?
ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate is sourced from PubChem (CID 127035828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).