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

C19H21NO3S — CID 873850

IUPACethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C19H21NO3S/c1-5-23-19(22)17-13(3)14(4)24-18(17)20-16(21)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,20,21)/b11-10+
InChIKeyNGIDOOVGAOSVPN-ZHACJKMWSA-N
MW343.45 g/mol
LogP4.50
Rot. Bonds5

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

ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 873850) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID873850
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C19H21NO3S/c1-5-23-19(22)17-13(3)14(4)24-18(17)20-16(21)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,20,21)/b11-10+
InChIKeyNGIDOOVGAOSVPN-ZHACJKMWSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
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 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 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
CID 5092745

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 873850) is ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is NGIDOOVGAOSVPN-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-5-23-19(22)17-13(3)14(4)24-18(17)20-16(21)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,20,21)/b11-10+.
What are the key properties of ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.50, 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-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 873850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).