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

C18H13BrN2O3S — CID 1179610

IUPACmethyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccn1
InChIInChI=1S/C18H13BrN2O3S/c1-24-18(23)15-13(11-5-7-12(19)8-6-11)10-25-17(15)21-16(22)14-4-2-3-9-20-14/h2-10H,1H3,(H,21,22)
InChIKeyGTYFLQUCEDBCCL-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.61
Rot. Bonds4

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

methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 1179610) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID1179610
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Namemethyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccn1
InChIInChI=1S/C18H13BrN2O3S/c1-24-18(23)15-13(11-5-7-12(19)8-6-11)10-25-17(15)21-16(22)14-4-2-3-9-20-14/h2-10H,1H3,(H,21,22)
InChIKeyGTYFLQUCEDBCCL-UHFFFAOYSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.61
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)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate (CID 1179610) is methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccn1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is GTYFLQUCEDBCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-24-18(23)15-13(11-5-7-12(19)8-6-11)10-25-17(15)21-16(22)14-4-2-3-9-20-14/h2-10H,1H3,(H,21,22).
What are the key properties of methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 4.61, 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)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1179610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).