ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C18H22N2O3S — CID 82034028

IUPACethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-3-23-18(22)16-15(13-8-5-4-6-9-13)12(2)24-17(16)20-14(21)10-7-11-19/h4-6,8-9H,3,7,10-11,19H2,1-2H3,(H,20,21)
InChIKeyXKYYASLGSAWSTM-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.58
Rot. Bonds7

About ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 82034028) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID82034028
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-3-23-18(22)16-15(13-8-5-4-6-9-13)12(2)24-17(16)20-14(21)10-7-11-19/h4-6,8-9H,3,7,10-11,19H2,1-2H3,(H,20,21)
InChIKeyXKYYASLGSAWSTM-UHFFFAOYSA-N
XLogP3.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 97095603
ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 112826257
2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55774775
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 110503165
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 82034028) is ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCN)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is XKYYASLGSAWSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-23-18(22)16-15(13-8-5-4-6-9-13)12(2)24-17(16)20-14(21)10-7-11-19/h4-6,8-9H,3,7,10-11,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 82034028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).