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

C17H21NO2S — CID 110827408

IUPACethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C)c2)sc(C)c1C
InChIInChI=1S/C17H21NO2S/c1-5-20-17(19)15-12(3)13(4)21-16(15)18-10-14-8-6-7-11(2)9-14/h6-9,18H,5,10H2,1-4H3
InChIKeyJWXRIVOHNTWQGC-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate (PubChem CID 110827408) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
PubChem CID110827408
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C)c2)sc(C)c1C
InChIInChI=1S/C17H21NO2S/c1-5-20-17(19)15-12(3)13(4)21-16(15)18-10-14-8-6-7-11(2)9-14/h6-9,18H,5,10H2,1-4H3
InChIKeyJWXRIVOHNTWQGC-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827390
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110825905
ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103382737
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
1-[3-methyl-5-[(3-methylphenyl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79363944
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate (CID 110827408) is ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NCc2cccc(C)c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The InChIKey is JWXRIVOHNTWQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-5-20-17(19)15-12(3)13(4)21-16(15)18-10-14-8-6-7-11(2)9-14/h6-9,18H,5,10H2,1-4H3.
What are the key properties of ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.46, 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-[(3-methylphenyl)methylamino]thiophene-3-carboxylate is sourced from PubChem (CID 110827408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).