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

C18H24N3O5S2+ — CID 53292246

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)CSc2c(=O)o[nH][n+]2C)sc2c1CCCCCC2
InChIInChI=1S/C18H23N3O5S2/c1-3-25-17(23)14-11-8-6-4-5-7-9-12(11)28-15(14)19-13(22)10-27-16-18(24)26-20-21(16)2/h3-10H2,1-2H3,(H-,19,20,22,23,24)/p+1
InChIKeyOMJWAIPCVOHSRK-UHFFFAOYSA-O
MW426.54 g/mol
LogP2.42
Rot. Bonds6

About 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

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 (PubChem CID 53292246) has the molecular formula C18H24N3O5S2+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID53292246
Molecular FormulaC18H24N3O5S2+
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)CSc2c(=O)o[nH][n+]2C)sc2c1CCCCCC2
InChIInChI=1S/C18H23N3O5S2/c1-3-25-17(23)14-11-8-6-4-5-7-9-12(11)28-15(14)19-13(22)10-27-16-18(24)26-20-21(16)2/h3-10H2,1-2H3,(H-,19,20,22,23,24)/p+1
InChIKeyOMJWAIPCVOHSRK-UHFFFAOYSA-O
XLogP2.42
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.42
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-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetyl]amino]-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
methyl 2-[[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53291846
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
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-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5044506
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
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2959425
ethyl 2-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53294377
ethyl 2-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3633230
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
methyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53290415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)CSc2c(=O)o[nH][n+]2C)sc2c1CCCCCC2.
What is the InChIKey of 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?
The InChIKey is OMJWAIPCVOHSRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O5S2/c1-3-25-17(23)14-11-8-6-4-5-7-9-12(11)28-15(14)19-13(22)10-27-16-18(24)26-20-21(16)2/h3-10H2,1-2H3,(H-,19,20,22,23,24)/p+1.
What are the key properties of 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?
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 has a molecular weight of 426.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53292246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).