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

C12H12ClNO2S — CID 43442660

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C12H12ClNO2S/c1-14(7-11(15)16)6-10-12(13)8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJDMQUCDHDIJUOZ-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.07
Rot. Bonds4

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

2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid (PubChem CID 43442660) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
PubChem CID43442660
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C12H12ClNO2S/c1-14(7-11(15)16)6-10-12(13)8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyJDMQUCDHDIJUOZ-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-N-propylacetamide
CID 18124346
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915001
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493676
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
CID 60838185
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
CID 91830777
(2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
CID 56753523
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
CID 95221460
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid
CID 105352983
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid (CID 43442660) is 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid?
The InChIKey is JDMQUCDHDIJUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-14(7-11(15)16)6-10-12(13)8-4-2-3-5-9(8)17-10/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid?
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid has a molecular weight of 269.75 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 43442660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).