ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate

C26H27NO4S — CID 5045566

IUPACethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C26H27NO4S/c1-4-16-31-22-9-7-6-8-20(22)14-15-23(28)27-25-24(26(29)30-5-2)21(17-32-25)19-12-10-18(3)11-13-19/h6-15,17H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyATQFGXLESNNNRI-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.34
Rot. Bonds9

About ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 5045566) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID5045566
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Nameethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C26H27NO4S/c1-4-16-31-22-9-7-6-8-20(22)14-15-23(28)27-25-24(26(29)30-5-2)21(17-32-25)19-12-10-18(3)11-13-19/h6-15,17H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyATQFGXLESNNNRI-UHFFFAOYSA-N
XLogP6.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4619833
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 5045566) is ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is ATQFGXLESNNNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-4-16-31-22-9-7-6-8-20(22)14-15-23(28)27-25-24(26(29)30-5-2)21(17-32-25)19-12-10-18(3)11-13-19/h6-15,17H,4-5,16H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 5045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).