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

C20H21NO4S — CID 1351593

IUPACethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(C)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO4S/c1-5-25-20(24)17-13(3)18(14(4)22)26-19(17)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyIWXFPRCHTMJCPH-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.40
Rot. Bonds6

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

ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 1351593) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID1351593
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(C)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO4S/c1-5-25-20(24)17-13(3)18(14(4)22)26-19(17)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyIWXFPRCHTMJCPH-UHFFFAOYSA-N
XLogP4.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 1351593) is ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(C)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is IWXFPRCHTMJCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-5-25-20(24)17-13(3)18(14(4)22)26-19(17)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.40, 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-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 1351593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).