methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate

C12H16BrNO5S2 — CID 42960423

IUPACmethyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)OC)sc2Br)CCO1
InChIInChI=1S/C12H16BrNO5S2/c1-3-8-7-14(4-5-19-8)21(16,17)10-6-9(12(15)18-2)20-11(10)13/h6,8H,3-5,7H2,1-2H3
InChIKeyUVFDXMMDFRVMBP-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.10
Rot. Bonds4

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

methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate (PubChem CID 42960423) has the molecular formula C12H16BrNO5S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
PubChem CID42960423
Molecular FormulaC12H16BrNO5S2
Molecular Weight398.30 g/mol
Exact Mass396.97
IUPAC Namemethyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)OC)sc2Br)CCO1
InChIInChI=1S/C12H16BrNO5S2/c1-3-8-7-14(4-5-19-8)21(16,17)10-6-9(12(15)18-2)20-11(10)13/h6,8H,3-5,7H2,1-2H3
InChIKeyUVFDXMMDFRVMBP-UHFFFAOYSA-N
XLogP2.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
CID 79931537
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 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
CID 79765579
5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43612982
4-(2-ethylmorpholin-4-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43562582
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate (CID 42960423) is methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate is CCC1CN(S(=O)(=O)c2cc(C(=O)OC)sc2Br)CCO1.
What is the InChIKey of methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is UVFDXMMDFRVMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S2/c1-3-8-7-14(4-5-19-8)21(16,17)10-6-9(12(15)18-2)20-11(10)13/h6,8H,3-5,7H2,1-2H3.
What are the key properties of methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42960423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).