ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C24H28N3O5S2+ — CID 53292588

IUPACethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C24H27N3O5S2/c1-3-31-23(29)19-17-13-9-4-5-10-14-18(17)34-21(19)25-20(28)15(2)33-22-24(30)32-26-27(22)16-11-7-6-8-12-16/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3,(H-,25,26,28,29,30)/p+1
InChIKeyOHYFPBQTQSNVAK-UHFFFAOYSA-O
MW502.64 g/mol
LogP4.26
Rot. Bonds7

About ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 53292588) has the molecular formula C24H28N3O5S2+ and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID53292588
Molecular FormulaC24H28N3O5S2+
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC Nameethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C24H27N3O5S2/c1-3-31-23(29)19-17-13-9-4-5-10-14-18(17)34-21(19)25-20(28)15(2)33-22-24(30)32-26-27(22)16-11-7-6-8-12-16/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3,(H-,25,26,28,29,30)/p+1
InChIKeyOHYFPBQTQSNVAK-UHFFFAOYSA-O
XLogP4.26
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 53292996
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53294210
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
ethyl 2-[[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53292246
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 53292588) is ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is OHYFPBQTQSNVAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O5S2/c1-3-31-23(29)19-17-13-9-4-5-10-14-18(17)34-21(19)25-20(28)15(2)33-22-24(30)32-26-27(22)16-11-7-6-8-12-16/h6-8,11-12,15H,3-5,9-10,13-14H2,1-2H3,(H-,25,26,28,29,30)/p+1.
What are the key properties of ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 53292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).