ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate

C21H21NO3S — CID 1019649

IUPACethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C)c1C
InChIInChI=1S/C21H21NO3S/c1-4-25-21(24)19-13(2)14(3)26-20(19)22-18(23)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,22,23)
InChIKeyHHNFCPNDOYTNAU-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.88
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 1019649) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID1019649
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Nameethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C)c1C
InChIInChI=1S/C21H21NO3S/c1-4-25-21(24)19-13(2)14(3)26-20(19)22-18(23)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,22,23)
InChIKeyHHNFCPNDOYTNAU-UHFFFAOYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 16849358
ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 2906454
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 5-ethyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 7860210
ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3166172
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate (CID 1019649) is ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is HHNFCPNDOYTNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-4-25-21(24)19-13(2)14(3)26-20(19)22-18(23)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1019649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).