ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate

C21H20N4O3S2 — CID 658153

IUPACethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C21H20N4O3S2/c1-2-28-16(26)12-29-21-23-22-20-24(11-13-7-4-3-5-8-13)18(27)17-14-9-6-10-15(14)30-19(17)25(20)21/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyUWPJQVRTDRLBOQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate

ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate (PubChem CID 658153) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate
PubChem CID658153
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C21H20N4O3S2/c1-2-28-16(26)12-29-21-23-22-20-24(11-13-7-4-3-5-8-13)18(27)17-14-9-6-10-15(14)30-19(17)25(20)21/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyUWPJQVRTDRLBOQ-UHFFFAOYSA-N
XLogP3.30
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

4-methyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 658091
1-(ethylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1420323
4-(3-methylphenyl)-1-(propylsulfanyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718232
2,3-dimethyl-5-phenyl-8-(propylsulfanyl)thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 2907715
Ethyl 2-((4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetate
CID 658102
N,N-dibutyl-2-[(4-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetamide
CID 660792
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241
Methyl [(4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CID 1357439
4-benzyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 1371886
4-(2-phenylethyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1418401
Methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate
CID 3802283
1-(butylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate (CID 658153) is ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate?
The InChIKey is UWPJQVRTDRLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-2-28-16(26)12-29-21-23-22-20-24(11-13-7-4-3-5-8-13)18(27)17-14-9-6-10-15(14)30-19(17)25(20)21/h3-5,7-8H,2,6,9-12H2,1H3.
What are the key properties of ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate?
ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate has a molecular weight of 440.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-benzyl-8-oxo-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-3-yl)sulfanyl]acetate is sourced from PubChem (CID 658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).