methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C12H16BrNO4S2 — CID 42960419

IUPACmethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyANTFDINJJBXPAG-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.86
Rot. Bonds3

About methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 42960419) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID42960419
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Namemethyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyANTFDINJJBXPAG-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 42960419) is methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is ANTFDINJJBXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8-5-3-4-6-14(8)20(16,17)10-7-9(12(15)18-2)19-11(10)13/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42960419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).