ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate

C18H21NO3S — CID 110825905

IUPACethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(3)13(4)23-17(16)19-10-15(20)14-8-6-11(2)7-9-14/h6-9,19H,5,10H2,1-4H3
InChIKeyGXYANUWKJPEGEG-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.14
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate (PubChem CID 110825905) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
PubChem CID110825905
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(3)13(4)23-17(16)19-10-15(20)14-8-6-11(2)7-9-14/h6-9,19H,5,10H2,1-4H3
InChIKeyGXYANUWKJPEGEG-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 33068928
ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827408
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110825638
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110827711
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate (CID 110825905) is ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NCC(=O)c2ccc(C)cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate?
The InChIKey is GXYANUWKJPEGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(3)13(4)23-17(16)19-10-15(20)14-8-6-11(2)7-9-14/h6-9,19H,5,10H2,1-4H3.
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110825905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).