ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

C23H16ClN3O5S — CID 2793690

IUPACethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O5S/c1-2-32-23(29)20-19(15-5-9-18(10-6-15)27(30)31)13-33-22(20)26-21(28)16(12-25)11-14-3-7-17(24)8-4-14/h3-11,13H,2H2,1H3,(H,26,28)
InChIKeyCISAYMMCPKFWJL-UHFFFAOYSA-N
MW481.92 g/mol
LogP5.70
Rot. Bonds7

About ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 2793690) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID2793690
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC Nameethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O5S/c1-2-32-23(29)20-19(15-5-9-18(10-6-15)27(30)31)13-33-22(20)26-21(28)16(12-25)11-14-3-7-17(24)8-4-14/h3-11,13H,2H2,1H3,(H,26,28)
InChIKeyCISAYMMCPKFWJL-UHFFFAOYSA-N
XLogP5.70
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
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
ethyl 2-[[2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3285990
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 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3823572
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3729179
ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 2793690) is ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is CISAYMMCPKFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c1-2-32-23(29)20-19(15-5-9-18(10-6-15)27(30)31)13-33-22(20)26-21(28)16(12-25)11-14-3-7-17(24)8-4-14/h3-11,13H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 481.92 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2793690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).