2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid

C14H13Cl2NO4S — CID 119189587

IUPAC2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H13Cl2NO4S/c1-21-5-4-17(7-11(18)19)14(20)13-12(16)9-3-2-8(15)6-10(9)22-13/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyQBFRJMJFMMEGCA-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.38
Rot. Bonds6

About 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 119189587) has the molecular formula C14H13Cl2NO4S and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID119189587
Molecular FormulaC14H13Cl2NO4S
Molecular Weight362.23 g/mol
Exact Mass360.99
IUPAC Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H13Cl2NO4S/c1-21-5-4-17(7-11(18)19)14(20)13-12(16)9-3-2-8(15)6-10(9)22-13/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyQBFRJMJFMMEGCA-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240299
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 4546244
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189229
2-[[2-(2,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189802
2-[2-methoxyethyl-[3-(methoxymethyl)thiophene-2-carbonyl]amino]acetic acid
CID 120516155
2-[2-methoxyethyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733581
2-[(4,5-dimethylthiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969489
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 27788256

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid (CID 119189587) is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is QBFRJMJFMMEGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4S/c1-21-5-4-17(7-11(18)19)14(20)13-12(16)9-3-2-8(15)6-10(9)22-13/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid?
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 362.23 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119189587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).