ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate

C28H23N3O2S — CID 164612568

IUPACethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(-c2ccn(-c3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C28H23N3O2S/c1-2-33-28(32)25-24(20-12-6-3-7-13-20)26(34-27(25)29-21-14-8-4-9-15-21)23-18-19-31(30-23)22-16-10-5-11-17-22/h3-19,29H,2H2,1H3
InChIKeyPNJAECOCQVKOEL-UHFFFAOYSA-N
MW465.58 g/mol
LogP7.19
Rot. Bonds7

About ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate

ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate (PubChem CID 164612568) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate
PubChem CID164612568
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC Nameethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(-c2ccn(-c3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C28H23N3O2S/c1-2-33-28(32)25-24(20-12-6-3-7-13-20)26(34-27(25)29-21-14-8-4-9-15-21)23-18-19-31(30-23)22-16-10-5-11-17-22/h3-19,29H,2H2,1H3
InChIKeyPNJAECOCQVKOEL-UHFFFAOYSA-N
XLogP7.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate (CID 164612568) is ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(-c2ccn(-c3ccccc3)n2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate?
The InChIKey is PNJAECOCQVKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-2-33-28(32)25-24(20-12-6-3-7-13-20)26(34-27(25)29-21-14-8-4-9-15-21)23-18-19-31(30-23)22-16-10-5-11-17-22/h3-19,29H,2H2,1H3.
What are the key properties of ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate?
ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 164612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).