2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid

C14H14N2O6S — CID 119189388

IUPAC2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H14N2O6S/c1-22-5-4-15(8-13(17)18)14(19)12-7-9-6-10(16(20)21)2-3-11(9)23-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyJSLZYWQPQLCPOZ-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.98
Rot. Bonds7

About 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 119189388) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID119189388
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H14N2O6S/c1-22-5-4-15(8-13(17)18)14(19)12-7-9-6-10(16(20)21)2-3-11(9)23-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyJSLZYWQPQLCPOZ-UHFFFAOYSA-N
XLogP1.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
2-[(4,5-dibromothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969488
CID 131866422
CID 131866422
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
CID 119188944

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 119189388) is 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is JSLZYWQPQLCPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-22-5-4-15(8-13(17)18)14(19)12-7-9-6-10(16(20)21)2-3-11(9)23-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 338.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 119189388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).