2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid

C12H15BrN2O3S — CID 66445236

IUPAC2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCn1cc(Br)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-14-6-8(13)4-10(14)12(18)15-2-3-19-7-9(15)5-11(16)17/h4,6,9H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyRJGAKHDHQAFDMF-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.82
Rot. Bonds3

About 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445236) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445236
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCn1cc(Br)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-14-6-8(13)4-10(14)12(18)15-2-3-19-7-9(15)5-11(16)17/h4,6,9H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyRJGAKHDHQAFDMF-UHFFFAOYSA-N
XLogP1.82
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
4-(4-bromo-1-propylpyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82900986
2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520732
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
(4-bromo-1-methylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485094
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66445236) is 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid is Cn1cc(Br)cc1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RJGAKHDHQAFDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-14-6-8(13)4-10(14)12(18)15-2-3-19-7-9(15)5-11(16)17/h4,6,9H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 347.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).