ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

C24H25NO6S — CID 2205035

IUPACethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H25NO6S/c1-6-31-24(27)20-19(15-10-8-7-9-11-15)14(2)32-23(20)25-22(26)16-12-17(28-3)21(30-5)18(13-16)29-4/h7-13H,6H2,1-5H3,(H,25,26)
InChIKeyRLFYBKHBPABLNE-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.18
Rot. Bonds8

About ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2205035) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID2205035
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Nameethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H25NO6S/c1-6-31-24(27)20-19(15-10-8-7-9-11-15)14(2)32-23(20)25-22(26)16-12-17(28-3)21(30-5)18(13-16)29-4/h7-13H,6H2,1-5H3,(H,25,26)
InChIKeyRLFYBKHBPABLNE-UHFFFAOYSA-N
XLogP5.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 17062172
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241228
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 84560664
ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2898218

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (CID 2205035) is ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is RLFYBKHBPABLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-6-31-24(27)20-19(15-10-8-7-9-11-15)14(2)32-23(20)25-22(26)16-12-17(28-3)21(30-5)18(13-16)29-4/h7-13H,6H2,1-5H3,(H,25,26).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2205035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).