5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid

C16H17NO6S2 — CID 122110719

IUPAC5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H17NO6S2/c1-23-8-9-25(21,22)13-5-2-11(3-6-13)15(18)17-10-12-4-7-14(24-12)16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyHIUBBXNOBAEFGA-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.80
Rot. Bonds8

About 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110719) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110719
Molecular FormulaC16H17NO6S2
Molecular Weight383.45 g/mol
Exact Mass383.05
IUPAC Name5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H17NO6S2/c1-23-8-9-25(21,22)13-5-2-11(3-6-13)15(18)17-10-12-4-7-14(24-12)16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyHIUBBXNOBAEFGA-UHFFFAOYSA-N
XLogP1.80
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
2-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244941
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110563
5-[[[3-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110764
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
4-(2-methoxyethylsulfonyl)-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511489
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110719) is 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid is COCCS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HIUBBXNOBAEFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S2/c1-23-8-9-25(21,22)13-5-2-11(3-6-13)15(18)17-10-12-4-7-14(24-12)16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).