ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate

C22H21NO3S — CID 2906454

IUPACethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2cccc3ccccc23)sc(C)c1C
InChIInChI=1S/C22H21NO3S/c1-4-26-22(25)20-14(2)15(3)27-21(20)23-19(24)13-12-17-10-7-9-16-8-5-6-11-18(16)17/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyIFRRAXPZYAKGPF-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.35
Rot. Bonds5

About ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate (PubChem CID 2906454) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
PubChem CID2906454
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Nameethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2cccc3ccccc23)sc(C)c1C
InChIInChI=1S/C22H21NO3S/c1-4-26-22(25)20-14(2)15(3)27-21(20)23-19(24)13-12-17-10-7-9-16-8-5-6-11-18(16)17/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyIFRRAXPZYAKGPF-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
diethyl 5-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19207576
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
ethyl 4,5-dimethyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16582911
ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 7521135
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26694238

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate (CID 2906454) is ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2cccc3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate?
The InChIKey is IFRRAXPZYAKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-4-26-22(25)20-14(2)15(3)27-21(20)23-19(24)13-12-17-10-7-9-16-8-5-6-11-18(16)17/h5-13H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.35, 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-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2906454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).