3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid

C14H12ClNO7S2 — CID 68833338

IUPAC3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1
InChIInChI=1S/C14H12ClNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyQPVJFDHWTQJFSQ-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.60
Rot. Bonds7

About 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid (PubChem CID 68833338) has the molecular formula C14H12ClNO7S2 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
PubChem CID68833338
Molecular FormulaC14H12ClNO7S2
Molecular Weight405.84 g/mol
Exact Mass404.97
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1
InChIInChI=1S/C14H12ClNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyQPVJFDHWTQJFSQ-UHFFFAOYSA-N
XLogP2.60
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid (CID 68833338) is 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid is CS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The InChIKey is QPVJFDHWTQJFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid has a molecular weight of 405.84 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).