ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C27H27N4O7S2+ — CID 53294279

About ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 53294279) has the molecular formula C27H27N4O7S2+ and a molecular weight of 583.67 g/mol. Its IUPAC name is ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 53294279
• Molecular Formula: C27H27N4O7S2+
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.13
• IUPAC Name: ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C27H26N4O7S2/c1-4-37-26(34)21-16(2)22(23(33)28-17-8-6-5-7-9-17)40-24(21)29-20(32)14-15-39-25-27(35)38-30-31(25)18-10-12-19(36-3)13-11-18/h5-13H,4,14-15H2,1-3H3,(H2-,28,29,30,32,33,34,35)/p+1
• InChIKey: LWAMKORIJRDNNP-UHFFFAOYSA-O
• XLogP: 4.17
• TPSA: 143.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 53294279) is ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2)c1C.

What is the InChIKey of ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The InChIKey is LWAMKORIJRDNNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N4O7S2/c1-4-37-26(34)21-16(2)22(23(33)28-17-8-6-5-7-9-17)40-24(21)29-20(32)14-15-39-25-27(35)38-30-31(25)18-10-12-19(36-3)13-11-18/h5-13H,4,14-15H2,1-3H3,(H2-,28,29,30,32,33,34,35)/p+1.

What are the key properties of ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 53294279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).