ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

C21H26N2O4S — CID 17062596

IUPACethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)C)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C21H26N2O4S/c1-6-27-21(26)16-13(4)17(28-20(16)23-18(24)12(2)3)19(25)22-14(5)15-10-8-7-9-11-15/h7-12,14H,6H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyBQBWRUCMVBSOTC-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.32
Rot. Bonds7

About ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17062596) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID17062596
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)C)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C21H26N2O4S/c1-6-27-21(26)16-13(4)17(28-20(16)23-18(24)12(2)3)19(25)22-14(5)15-10-8-7-9-11-15/h7-12,14H,6H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyBQBWRUCMVBSOTC-UHFFFAOYSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.32
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-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138
4-O-ethyl 2-O-methyl 5-[(2-acetyloxy-2-phenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2907753
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 17062596) is ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)C)sc(C(=O)NC(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BQBWRUCMVBSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-27-21(26)16-13(4)17(28-20(16)23-18(24)12(2)3)19(25)22-14(5)15-10-8-7-9-11-15/h7-12,14H,6H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17062596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).