ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

C24H23FN2O4S — CID 17063749

IUPACethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C24H23FN2O4S/c1-4-31-24(30)19-14(2)20(22(29)26-15(3)16-9-6-5-7-10-16)32-23(19)27-21(28)17-11-8-12-18(25)13-17/h5-13,15H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyHPGCRDDZHSQTTG-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.12
Rot. Bonds7

About ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17063749) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID17063749
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Nameethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C24H23FN2O4S/c1-4-31-24(30)19-14(2)20(22(29)26-15(3)16-9-6-5-7-10-16)32-23(19)27-21(28)17-11-8-12-18(25)13-17/h5-13,15H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyHPGCRDDZHSQTTG-UHFFFAOYSA-N
XLogP5.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
methyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064913
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 17063749) is ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is HPGCRDDZHSQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-4-31-24(30)19-14(2)20(22(29)26-15(3)16-9-6-5-7-10-16)32-23(19)27-21(28)17-11-8-12-18(25)13-17/h5-13,15H,4H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17063749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).