ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C20H23N3O4S — CID 84560424

IUPACethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H23N3O4S/c1-5-27-20(26)16-12(2)17(19(25)23(3)4)28-18(16)22-15(24)11-8-13-6-9-14(21)10-7-13/h6-11H,5,21H2,1-4H3,(H,22,24)/b11-8+
InChIKeyIAXVOQBLMMFBGL-DHZHZOJOSA-N
MW401.49 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 84560424) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID84560424
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H23N3O4S/c1-5-27-20(26)16-12(2)17(19(25)23(3)4)28-18(16)22-15(24)11-8-13-6-9-14(21)10-7-13/h6-11H,5,21H2,1-4H3,(H,22,24)/b11-8+
InChIKeyIAXVOQBLMMFBGL-DHZHZOJOSA-N
XLogP3.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6269187
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 84560424) is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is IAXVOQBLMMFBGL-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-27-20(26)16-12(2)17(19(25)23(3)4)28-18(16)22-15(24)11-8-13-6-9-14(21)10-7-13/h6-11H,5,21H2,1-4H3,(H,22,24)/b11-8+.
What are the key properties of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 84560424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).