ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H23NO5S — CID 28693599

IUPACethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H23NO5S/c1-5-29-23(26)20-19(15-9-7-6-8-10-15)14(2)30-22(20)24-21(25)16-11-17(27-3)13-18(12-16)28-4/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyZOTZOKPBPGMIAQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.17
Rot. Bonds7

About ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 28693599) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID28693599
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Nameethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H23NO5S/c1-5-29-23(26)20-19(15-9-7-6-8-10-15)14(2)30-22(20)24-21(25)16-11-17(27-3)13-18(12-16)28-4/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyZOTZOKPBPGMIAQ-UHFFFAOYSA-N
XLogP5.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1047804
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
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 996299
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 28693599) is ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is ZOTZOKPBPGMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-5-29-23(26)20-19(15-9-7-6-8-10-15)14(2)30-22(20)24-21(25)16-11-17(27-3)13-18(12-16)28-4/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 28693599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).