ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C20H23FN2O4S — CID 17062248

IUPACethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23FN2O4S/c1-4-6-10-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-8-7-9-14(21)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyLVQYXGFQLAUINH-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.15
Rot. Bonds8

About ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17062248) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17062248
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Nameethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23FN2O4S/c1-4-6-10-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-8-7-9-14(21)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyLVQYXGFQLAUINH-UHFFFAOYSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062590
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
methyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064913
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 17062248) is ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCCCNC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is LVQYXGFQLAUINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-4-6-10-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-8-7-9-14(21)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17062248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).