methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

C12H16BrNO4S2 — CID 37476994

IUPACmethyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-4-3-5-14(7-8)20(16,17)10-6-9(12(15)18-2)19-11(10)13/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyTXTFAHCVCBTBFQ-QMMMGPOBSA-N
MW382.30 g/mol
LogP2.72
Rot. Bonds3

About methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 37476994) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID37476994
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Namemethyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-8-4-3-5-14(7-8)20(16,17)10-6-9(12(15)18-2)19-11(10)13/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyTXTFAHCVCBTBFQ-QMMMGPOBSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-4-[(3S)-3-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

Related Compounds

methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 28664454
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
(3S)-1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084326
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 107390938

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 37476994) is methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is TXTFAHCVCBTBFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8-4-3-5-14(7-8)20(16,17)10-6-9(12(15)18-2)19-11(10)13/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 2.72, 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-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 37476994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).