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

C21H23NO5S — CID 1186008

IUPACethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO5S/c1-5-26-16-10-7-15(8-11-16)9-12-17(24)22-20-18(21(25)27-6-2)13(3)19(28-20)14(4)23/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+
InChIKeyTTYVXBFDGCCCIX-FMIVXFBMSA-N
MW401.48 g/mol
LogP4.49
Rot. Bonds8

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

ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 1186008) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID1186008
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO5S/c1-5-26-16-10-7-15(8-11-16)9-12-17(24)22-20-18(21(25)27-6-2)13(3)19(28-20)14(4)23/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+
InChIKeyTTYVXBFDGCCCIX-FMIVXFBMSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
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 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 1186008) is ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is TTYVXBFDGCCCIX-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-5-26-16-10-7-15(8-11-16)9-12-17(24)22-20-18(21(25)27-6-2)13(3)19(28-20)14(4)23/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+.
What are the key properties of ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).