ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate

C21H22N2O3S — CID 2876018

IUPACethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
SMILESCCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIInChI=1S/C21H22N2O3S/c1-2-26-19(25)15-12-23-18(24)16-17(22-20(23)27-15)14-8-4-3-7-13(14)11-21(16)9-5-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3
InChIKeyFPALGZOTQIOPFX-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds2

About ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate

ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate (PubChem CID 2876018) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate.

Molecular Properties

Compound Nameethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
PubChem CID2876018
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
SMILESCCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIInChI=1S/C21H22N2O3S/c1-2-26-19(25)15-12-23-18(24)16-17(22-20(23)27-15)14-8-4-3-7-13(14)11-21(16)9-5-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3
InChIKeyFPALGZOTQIOPFX-UHFFFAOYSA-N
XLogP3.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate with MolForge

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Related Compounds

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CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
ST51039832
CID 2885748
6,6-dimethyl-5,6,9,10-tetrahydro-7H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-7-one
CID 767493
Ccg-2979
CID 1602323
Acetic acid, ((4,6-dihydro-4-oxo-3-(phenylmethyl)spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-2-yl)thio)-, ethyl ester
CID 2306034
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile
CID 661738
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetamide
CID 661841
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
CID 1620764
2-((2-methylallyl)thio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 1842961

Frequently Asked Questions

What is the IUPAC name of ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The IUPAC name of ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate (CID 2876018) is ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate.
What is the SMILES notation for ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The canonical SMILES for ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate is CCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1.
What is the InChIKey of ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The InChIKey is FPALGZOTQIOPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-26-19(25)15-12-23-18(24)16-17(22-20(23)27-15)14-8-4-3-7-13(14)11-21(16)9-5-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3.
What are the key properties of ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate is sourced from PubChem (CID 2876018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).