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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Related Compounds

Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719
Methyl 2-[[6-bromo-2-(4-butylphenyl)quinoline-4-carbonyl]amino]-4-(3-pyridyl)thiophene-3-carboxylate
CID 4325660
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate chloride
CID 16192696
Ethyl 2-amino-4-(5-methyl-2-pyridinyl)thiophene-3-carboxylate
CID 2795615
Isopropyl 5-methyl-4-phenyl-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1028315
ethyl 2-{[(5-bromopyridin-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978753
Ethyl 5-phenyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1182634

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).