ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C22H26N2O7S — CID 27907554

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H26N2O7S/c1-7-31-22(27)17-12(2)19(20(26)23-3)32-21(17)24-16(25)9-8-13-10-14(28-4)18(30-6)15(11-13)29-5/h8-11H,7H2,1-6H3,(H,23,26)(H,24,25)/b9-8+
InChIKeyGKCDLNJPBPVGAH-CMDGGOBGSA-N
MW462.52 g/mol
LogP3.27
Rot. Bonds9

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 27907554) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID27907554
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H26N2O7S/c1-7-31-22(27)17-12(2)19(20(26)23-3)32-21(17)24-16(25)9-8-13-10-14(28-4)18(30-6)15(11-13)29-5/h8-11H,7H2,1-6H3,(H,23,26)(H,24,25)/b9-8+
InChIKeyGKCDLNJPBPVGAH-CMDGGOBGSA-N
XLogP3.27
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46647839
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1183523
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 27907554) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is GKCDLNJPBPVGAH-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-7-31-22(27)17-12(2)19(20(26)23-3)32-21(17)24-16(25)9-8-13-10-14(28-4)18(30-6)15(11-13)29-5/h8-11H,7H2,1-6H3,(H,23,26)(H,24,25)/b9-8+.
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27907554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).