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

C23H16BrClN2O3S — CID 4281780

IUPACethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O3S/c1-2-30-23(29)20-19(15-5-7-17(24)8-6-15)13-31-22(20)27-21(28)16(12-26)11-14-3-9-18(25)10-4-14/h3-11,13H,2H2,1H3,(H,27,28)
InChIKeyUTAMRCZEERYKJI-UHFFFAOYSA-N
MW515.82 g/mol
LogP6.55
Rot. Bonds6

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

ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 4281780) has the molecular formula C23H16BrClN2O3S and a molecular weight of 515.82 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID4281780
Molecular FormulaC23H16BrClN2O3S
Molecular Weight515.82 g/mol
Exact Mass513.98
IUPAC Nameethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O3S/c1-2-30-23(29)20-19(15-5-7-17(24)8-6-15)13-31-22(20)27-21(28)16(12-26)11-14-3-9-18(25)10-4-14/h3-11,13H,2H2,1H3,(H,27,28)
InChIKeyUTAMRCZEERYKJI-UHFFFAOYSA-N
XLogP6.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3826310
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6392472
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-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3804141
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
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 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate (CID 4281780) is ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is UTAMRCZEERYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O3S/c1-2-30-23(29)20-19(15-5-7-17(24)8-6-15)13-31-22(20)27-21(28)16(12-26)11-14-3-9-18(25)10-4-14/h3-11,13H,2H2,1H3,(H,27,28).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 515.82 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4281780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).