methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

C19H15BrN2O3S — CID 19227407

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-11-15(12-3-5-14(20)6-4-12)16(19(24)25-2)18(26-11)22-17(23)13-7-9-21-10-8-13/h3-10H,1-2H3,(H,22,23)
InChIKeyPYXRQBICQFXJPY-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (PubChem CID 19227407) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
PubChem CID19227407
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-11-15(12-3-5-14(20)6-4-12)16(19(24)25-2)18(26-11)22-17(23)13-7-9-21-10-8-13/h3-10H,1-2H3,(H,22,23)
InChIKeyPYXRQBICQFXJPY-UHFFFAOYSA-N
XLogP4.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.92
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 methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (CID 19227407) is methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The InChIKey is PYXRQBICQFXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-11-15(12-3-5-14(20)6-4-12)16(19(24)25-2)18(26-11)22-17(23)13-7-9-21-10-8-13/h3-10H,1-2H3,(H,22,23).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate has a molecular weight of 431.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19227407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).