ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

C19H15BrN2O3S — CID 1293990

IUPACethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccncc1
InChIInChI=1S/C19H15BrN2O3S/c1-2-25-19(24)16-15(12-3-5-14(20)6-4-12)11-26-18(16)22-17(23)13-7-9-21-10-8-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeySPCKDNGENQAUPL-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.00
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (PubChem CID 1293990) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
PubChem CID1293990
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Nameethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccncc1
InChIInChI=1S/C19H15BrN2O3S/c1-2-25-19(24)16-15(12-3-5-14(20)6-4-12)11-26-18(16)22-17(23)13-7-9-21-10-8-13/h3-11H,2H2,1H3,(H,22,23)
InChIKeySPCKDNGENQAUPL-UHFFFAOYSA-N
XLogP5.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (CID 1293990) is ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccncc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The InChIKey is SPCKDNGENQAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-2-25-19(24)16-15(12-3-5-14(20)6-4-12)11-26-18(16)22-17(23)13-7-9-21-10-8-13/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate has a molecular weight of 431.31 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1293990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).