2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid

C13H12ClNO4S — CID 2811466

IUPAC2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO4S/c14-9-1-2-11-10(3-9)8(7-20-11)4-15-12(16)5-19-6-13(17)18/h1-3,7H,4-6H2,(H,15,16)(H,17,18)
InChIKeyNLVJREWZOURCRM-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid

2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid (PubChem CID 2811466) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
PubChem CID2811466
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO4S/c14-9-1-2-11-10(3-9)8(7-20-11)4-15-12(16)5-19-6-13(17)18/h1-3,7H,4-6H2,(H,15,16)(H,17,18)
InChIKeyNLVJREWZOURCRM-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
2-[2-[(4-chloro-2-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 110482879
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
CID 120522433
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 17283229
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
CID 2732812
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 60708141
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
CID 68982831
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide
CID 139351110
N-(1-benzofuran-2-yl)-2-(5-chloro-1-benzothiophen-3-yl)acetamide
CID 90955606
2-(5-chloro-1-benzothiophen-3-yl)-N-(4-cyclohexylphenyl)acetamide
CID 142027494
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid (CID 2811466) is 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12.
What is the InChIKey of 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is NLVJREWZOURCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c14-9-1-2-11-10(3-9)8(7-20-11)4-15-12(16)5-19-6-13(17)18/h1-3,7H,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid?
2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 313.76 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2811466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).