2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid

C10H12BrNO4S — CID 61327297

IUPAC2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)COCC(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-12(3-8-2-7(11)6-17-8)9(13)4-16-5-10(14)15/h2,6H,3-5H2,1H3,(H,14,15)
InChIKeyJYVQBDWWUUIKCJ-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.57
Rot. Bonds6

About 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid

2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid (PubChem CID 61327297) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid
PubChem CID61327297
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)COCC(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-12(3-8-2-7(11)6-17-8)9(13)4-16-5-10(14)15/h2,6H,3-5H2,1H3,(H,14,15)
InChIKeyJYVQBDWWUUIKCJ-UHFFFAOYSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid (CID 61327297) is 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid is CN(Cc1cc(Br)cs1)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is JYVQBDWWUUIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-12(3-8-2-7(11)6-17-8)9(13)4-16-5-10(14)15/h2,6H,3-5H2,1H3,(H,14,15).
What are the key properties of 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid?
2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 322.18 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).