ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C22H17BrClNO3S — CID 3248720

IUPACethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C22H17BrClNO3S/c1-2-28-22(27)20-18(15-6-10-17(24)11-7-15)13-29-21(20)25-19(26)12-5-14-3-8-16(23)9-4-14/h3-13H,2H2,1H3,(H,25,26)
InChIKeyHSKJUWZKBOPSOD-UHFFFAOYSA-N
MW490.81 g/mol
LogP6.66
Rot. Bonds6

About ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate

ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 3248720) has the molecular formula C22H17BrClNO3S and a molecular weight of 490.81 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID3248720
Molecular FormulaC22H17BrClNO3S
Molecular Weight490.81 g/mol
Exact Mass488.98
IUPAC Nameethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C22H17BrClNO3S/c1-2-28-22(27)20-18(15-6-10-17(24)11-7-15)13-29-21(20)25-19(26)12-5-14-3-8-16(23)9-4-14/h3-13H,2H2,1H3,(H,25,26)
InChIKeyHSKJUWZKBOPSOD-UHFFFAOYSA-N
XLogP6.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
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 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 3248720) is ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is HSKJUWZKBOPSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClNO3S/c1-2-28-22(27)20-18(15-6-10-17(24)11-7-15)13-29-21(20)25-19(26)12-5-14-3-8-16(23)9-4-14/h3-13H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 490.81 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3248720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).