ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

C21H26N2O4S — CID 55362819

IUPACethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCNC(=O)c2ccccc2)sc(C)c1CC
InChIInChI=1S/C21H26N2O4S/c1-4-16-14(3)28-20(18(16)21(26)27-5-2)23-17(24)12-9-13-22-19(25)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyREDIVQJWDKXBDE-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.94
Rot. Bonds9

About ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55362819) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55362819
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCNC(=O)c2ccccc2)sc(C)c1CC
InChIInChI=1S/C21H26N2O4S/c1-4-16-14(3)28-20(18(16)21(26)27-5-2)23-17(24)12-9-13-22-19(25)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyREDIVQJWDKXBDE-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.94
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 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572331
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
5-[[3-(benzylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377650
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482999
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
ethyl 4-ethyl-5-methyl-2-[[2-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 5136700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 55362819) is ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCNC(=O)c2ccccc2)sc(C)c1CC.
What is the InChIKey of ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is REDIVQJWDKXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-16-14(3)28-20(18(16)21(26)27-5-2)23-17(24)12-9-13-22-19(25)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55362819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).