ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate

C22H17ClN2O3S — CID 135440901

IUPACethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C=C2\C=Nc3ccccc32)c1O
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-22(27)19-20(26)18(11-13-12-24-17-6-4-3-5-16(13)17)29-21(19)25-15-9-7-14(23)8-10-15/h3-12,25-26H,2H2,1H3/b13-11+
InChIKeyWNYYQQFHISVSTQ-ACCUITESSA-N
MW424.91 g/mol
LogP6.28
Rot. Bonds5

About ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate

ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate (PubChem CID 135440901) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
PubChem CID135440901
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C=C2\C=Nc3ccccc32)c1O
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-22(27)19-20(26)18(11-13-12-24-17-6-4-3-5-16(13)17)29-21(19)25-15-9-7-14(23)8-10-15/h3-12,25-26H,2H2,1H3/b13-11+
InChIKeyWNYYQQFHISVSTQ-ACCUITESSA-N
XLogP6.28
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate (CID 135440901) is ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C=C2\C=Nc3ccccc32)c1O.
What is the InChIKey of ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate?
The InChIKey is WNYYQQFHISVSTQ-ACCUITESSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-28-22(27)19-20(26)18(11-13-12-24-17-6-4-3-5-16(13)17)29-21(19)25-15-9-7-14(23)8-10-15/h3-12,25-26H,2H2,1H3/b13-11+.
What are the key properties of ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate?
ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate is sourced from PubChem (CID 135440901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).