ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate

C14H16BrN3O4S2 — CID 67085867

IUPACethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC)cnc1NCc1ccc(Br)s1
InChIInChI=1S/C14H16BrN3O4S2/c1-3-22-14(19)11-6-10(24(20,21)16-2)8-18-13(11)17-7-9-4-5-12(15)23-9/h4-6,8,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyZQQJUPYGSFCOSB-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.60
Rot. Bonds7

About ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate

ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate (PubChem CID 67085867) has the molecular formula C14H16BrN3O4S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate
PubChem CID67085867
Molecular FormulaC14H16BrN3O4S2
Molecular Weight434.34 g/mol
Exact Mass432.98
IUPAC Nameethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC)cnc1NCc1ccc(Br)s1
InChIInChI=1S/C14H16BrN3O4S2/c1-3-22-14(19)11-6-10(24(20,21)16-2)8-18-13(11)17-7-9-4-5-12(15)23-9/h4-6,8,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyZQQJUPYGSFCOSB-UHFFFAOYSA-N
XLogP2.60
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate
CID 54900601
ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate
CID 67086610
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148779
5-amino-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carboxamide
CID 62057948
ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate
CID 103915133
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
ethyl 5-amino-2-[2-(ethylsulfamoyl)ethylamino]pyridine-3-carboxylate
CID 106341952
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
ethyl 5-amino-2-(3-methylpentan-3-ylamino)pyridine-3-carboxylate
CID 106331106
4-N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80836650
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate (CID 67085867) is ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NC)cnc1NCc1ccc(Br)s1.
What is the InChIKey of ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate?
The InChIKey is ZQQJUPYGSFCOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4S2/c1-3-22-14(19)11-6-10(24(20,21)16-2)8-18-13(11)17-7-9-4-5-12(15)23-9/h4-6,8,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate?
ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate has a molecular weight of 434.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-(methylsulfamoyl)pyridine-3-carboxylate is sourced from PubChem (CID 67085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).