ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C27H26N2O4S — CID 4138322

IUPACethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=C(C#N)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C27H26N2O4S/c1-4-14-33-23-9-7-6-8-20(23)15-21(16-28)25(30)29-26-24(27(31)32-5-2)22(17-34-26)19-12-10-18(3)11-13-19/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyGSQHDGNSFORMRQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.23
Rot. Bonds9

About ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 4138322) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID4138322
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Nameethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=C(C#N)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C27H26N2O4S/c1-4-14-33-23-9-7-6-8-20(23)15-21(16-28)25(30)29-26-24(27(31)32-5-2)22(17-34-26)19-12-10-18(3)11-13-19/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyGSQHDGNSFORMRQ-UHFFFAOYSA-N
XLogP6.23
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045566
ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2491283
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3823572
ethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6392472
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3826310
ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3804141
ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 4138322) is ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCCOc1ccccc1C=C(C#N)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is GSQHDGNSFORMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-4-14-33-23-9-7-6-8-20(23)15-21(16-28)25(30)29-26-24(27(31)32-5-2)22(17-34-26)19-12-10-18(3)11-13-19/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4138322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).