ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate

C24H24N2O7S — CID 2954522

IUPACethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCCOc1ccccc1OC
InChIInChI=1S/C24H24N2O7S/c1-3-32-24(28)22-18(16-8-6-9-17(14-16)26(29)30)15-34-23(22)25-21(27)12-7-13-33-20-11-5-4-10-19(20)31-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,25,27)
InChIKeyPKMZTANPRAIEGV-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.31
Rot. Bonds11

About ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate (PubChem CID 2954522) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
PubChem CID2954522
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Nameethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCCOc1ccccc1OC
InChIInChI=1S/C24H24N2O7S/c1-3-32-24(28)22-18(16-8-6-9-17(14-16)26(29)30)15-34-23(22)25-21(27)12-7-13-33-20-11-5-4-10-19(20)31-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,25,27)
InChIKeyPKMZTANPRAIEGV-UHFFFAOYSA-N
XLogP5.31
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19184832
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19191312
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate (CID 2954522) is ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCCOc1ccccc1OC.
What is the InChIKey of ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is PKMZTANPRAIEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-3-32-24(28)22-18(16-8-6-9-17(14-16)26(29)30)15-34-23(22)25-21(27)12-7-13-33-20-11-5-4-10-19(20)31-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2954522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).