ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C22H19F2NO4S — CID 4765795

IUPACethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19F2NO4S/c1-3-28-21(27)18-17(14-8-5-4-6-9-14)13(2)30-20(18)25-19(26)15-10-7-11-16(12-15)29-22(23)24/h4-12,22H,3H2,1-2H3,(H,25,26)
InChIKeyQGBPUKBLMBMTOA-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 4765795) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID4765795
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19F2NO4S/c1-3-28-21(27)18-17(14-8-5-4-6-9-14)13(2)30-20(18)25-19(26)15-10-7-11-16(12-15)29-22(23)24/h4-12,22H,3H2,1-2H3,(H,25,26)
InChIKeyQGBPUKBLMBMTOA-UHFFFAOYSA-N
XLogP5.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 84560664
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 4765795) is ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is QGBPUKBLMBMTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-3-28-21(27)18-17(14-8-5-4-6-9-14)13(2)30-20(18)25-19(26)15-10-7-11-16(12-15)29-22(23)24/h4-12,22H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4765795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).