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

C21H23NO6S — CID 1181173

IUPACethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO6S/c1-6-28-21(25)18-12(2)19(13(3)23)29-20(18)22-17(24)10-8-14-7-9-15(26-4)16(11-14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
InChIKeyRZOAXYDLCGWFRX-CSKARUKUSA-N
MW417.48 g/mol
LogP4.10
Rot. Bonds8

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

ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 1181173) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID1181173
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO6S/c1-6-28-21(25)18-12(2)19(13(3)23)29-20(18)22-17(24)10-8-14-7-9-15(26-4)16(11-14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
InChIKeyRZOAXYDLCGWFRX-CSKARUKUSA-N
XLogP4.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 1181173) is ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is RZOAXYDLCGWFRX-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-6-28-21(25)18-12(2)19(13(3)23)29-20(18)22-17(24)10-8-14-7-9-15(26-4)16(11-14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+.
What are the key properties of ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1181173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).