3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

C22H25ClN2O7S — CID 68836150

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
SMILESCCNC(=O)C(Oc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1
InChIInChI=1S/C22H25ClN2O7S/c1-2-25-21(28)17(12-6-8-24-9-7-12)32-14-5-3-4-13(10-14)19-16(23)18(31-11-15(26)27)20(33-19)22(29)30/h3-5,10,12,17,24H,2,6-9,11H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXHQBHHUQPNTKRW-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.11
Rot. Bonds10

About 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68836150) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68836150
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
SMILESCCNC(=O)C(Oc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCNCC1
InChIInChI=1S/C22H25ClN2O7S/c1-2-25-21(28)17(12-6-8-24-9-7-12)32-14-5-3-4-13(10-14)19-16(23)18(31-11-15(26)27)20(33-19)22(29)30/h3-5,10,12,17,24H,2,6-9,11H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXHQBHHUQPNTKRW-UHFFFAOYSA-N
XLogP3.11
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (CID 68836150) is 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is CCNC(=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-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is XHQBHHUQPNTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-2-25-21(28)17(12-6-8-24-9-7-12)32-14-5-3-4-13(10-14)19-16(23)18(31-11-15(26)27)20(33-19)22(29)30/h3-5,10,12,17,24H,2,6-9,11H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(ethylamino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68836150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).