ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C21H24N2O4S — CID 3968528

IUPACethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-10-9-15-7-5-6-8-16(15)11-23/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeySHWRPDKBCMMRTC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.43
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3968528) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3968528
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-10-9-15-7-5-6-8-16(15)11-23/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeySHWRPDKBCMMRTC-UHFFFAOYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 154859853
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794
ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2654361
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 3968528) is ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is SHWRPDKBCMMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-27-21(26)18-13(2)19(14(3)24)28-20(18)22-17(25)12-23-10-9-15-7-5-6-8-16(15)11-23/h5-8H,4,9-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3968528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).