ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate

C28H21Cl2NO3S — CID 164627768

IUPACethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C28H21Cl2NO3S/c1-2-34-28(33)25-24(19-9-5-3-6-10-19)26(35-27(25)31-20-11-7-4-8-12-20)23(32)16-14-18-13-15-21(29)22(30)17-18/h3-17,31H,2H2,1H3/b16-14+
InChIKeyBDBOBRHHKLYIGS-JQIJEIRASA-N
MW522.45 g/mol
LogP8.54
Rot. Bonds8

About ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate

ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate (PubChem CID 164627768) has the molecular formula C28H21Cl2NO3S and a molecular weight of 522.45 g/mol. Its IUPAC name is ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
PubChem CID164627768
Molecular FormulaC28H21Cl2NO3S
Molecular Weight522.45 g/mol
Exact Mass521.06
IUPAC Nameethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C28H21Cl2NO3S/c1-2-34-28(33)25-24(19-9-5-3-6-10-19)26(35-27(25)31-20-11-7-4-8-12-20)23(32)16-14-18-13-15-21(29)22(30)17-18/h3-17,31H,2H2,1H3/b16-14+
InChIKeyBDBOBRHHKLYIGS-JQIJEIRASA-N
XLogP8.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46647839
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
ethyl 5-anilino-3-phenyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 132520423
ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
CID 164628074
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate
CID 170892715
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19236845
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate (CID 164627768) is ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate?
The InChIKey is BDBOBRHHKLYIGS-JQIJEIRASA-N. The full InChI is InChI=1S/C28H21Cl2NO3S/c1-2-34-28(33)25-24(19-9-5-3-6-10-19)26(35-27(25)31-20-11-7-4-8-12-20)23(32)16-14-18-13-15-21(29)22(30)17-18/h3-17,31H,2H2,1H3/b16-14+.
What are the key properties of ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate?
ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate has a molecular weight of 522.45 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 164627768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).