ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate

C18H21NO3S — CID 110827390

IUPACethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C)c2)sc(C(C)=O)c1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)15-12(3)16(13(4)20)23-17(15)19-10-14-8-6-7-11(2)9-14/h6-9,19H,5,10H2,1-4H3
InChIKeyWKVKOFOSUDPUMR-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.36
Rot. Bonds6

About ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate (PubChem CID 110827390) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
PubChem CID110827390
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C)c2)sc(C(C)=O)c1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)15-12(3)16(13(4)20)23-17(15)19-10-14-8-6-7-11(2)9-14/h6-9,19H,5,10H2,1-4H3
InChIKeyWKVKOFOSUDPUMR-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827408
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
1-[3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophen-2-yl]ethanone
CID 103432141
ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
CID 167489003
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
ethyl 5-acetyl-4-methyl-2-[[2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3165820
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate (CID 110827390) is ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NCc2cccc(C)c2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
The InChIKey is WKVKOFOSUDPUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-18(21)15-12(3)16(13(4)20)23-17(15)19-10-14-8-6-7-11(2)9-14/h6-9,19H,5,10H2,1-4H3.
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate is sourced from PubChem (CID 110827390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).