3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid

C20H22ClNO8S2 — CID 68832329

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(Oc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1
InChIInChI=1S/C20H22ClNO8S2/c1-32(27,28)20(11-5-7-22-8-6-11)30-13-4-2-3-12(9-13)17-15(21)16(29-10-14(23)24)18(31-17)19(25)26/h2-4,9,11,20,22H,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTDAZJCHKZLQOW-UHFFFAOYSA-N
MW503.98 g/mol
LogP2.98
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832329) has the molecular formula C20H22ClNO8S2 and a molecular weight of 503.98 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68832329
Molecular FormulaC20H22ClNO8S2
Molecular Weight503.98 g/mol
Exact Mass503.05
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(Oc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1
InChIInChI=1S/C20H22ClNO8S2/c1-32(27,28)20(11-5-7-22-8-6-11)30-13-4-2-3-12(9-13)17-15(21)16(29-10-14(23)24)18(31-17)19(25)26/h2-4,9,11,20,22H,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTDAZJCHKZLQOW-UHFFFAOYSA-N
XLogP2.98
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid (CID 68832329) is 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid is CS(=O)(=O)C(Oc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is NTDAZJCHKZLQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO8S2/c1-32(27,28)20(11-5-7-22-8-6-11)30-13-4-2-3-12(9-13)17-15(21)16(29-10-14(23)24)18(31-17)19(25)26/h2-4,9,11,20,22H,5-8,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 503.98 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[methylsulfonyl(piperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).