[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C22H15BrN2O4S — CID 60528913

IUPAC[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H15BrN2O4S/c1-28-19-12-14(8-9-18(19)29-22(27)20-7-4-10-30-20)11-15(13-24)21(26)25-17-6-3-2-5-16(17)23/h2-12H,1H3,(H,25,26)/b15-11-
InChIKeyIPCRWIXLGSRMHE-PTNGSMBKSA-N
MW483.34 g/mol
LogP5.28
Rot. Bonds6

About [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 60528913) has the molecular formula C22H15BrN2O4S and a molecular weight of 483.34 g/mol. Its IUPAC name is [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID60528913
Molecular FormulaC22H15BrN2O4S
Molecular Weight483.34 g/mol
Exact Mass481.99
IUPAC Name[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H15BrN2O4S/c1-28-19-12-14(8-9-18(19)29-22(27)20-7-4-10-30-20)11-15(13-24)21(26)25-17-6-3-2-5-16(17)23/h2-12H,1H3,(H,25,26)/b15-11-
InChIKeyIPCRWIXLGSRMHE-PTNGSMBKSA-N
XLogP5.28
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
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[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
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[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
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CID 170911310
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 60528913) is [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Br)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is IPCRWIXLGSRMHE-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H15BrN2O4S/c1-28-19-12-14(8-9-18(19)29-22(27)20-7-4-10-30-20)11-15(13-24)21(26)25-17-6-3-2-5-16(17)23/h2-12H,1H3,(H,25,26)/b15-11-.
What are the key properties of [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 483.34 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 60528913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).