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

C33H32N2O8S — CID 68835279

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OC(C(=O)Nc3cccc(Oc4ccccc4)c3)C3CCNCC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C33H32N2O8S/c1-20-28(41-19-27(36)37)31(33(39)40)44-30(20)22-7-5-11-25(17-22)43-29(21-13-15-34-16-14-21)32(38)35-23-8-6-12-26(18-23)42-24-9-3-2-4-10-24/h2-12,17-18,21,29,34H,13-16,19H2,1H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyKDYFMSUXTKNQOR-UHFFFAOYSA-N
MW616.69 g/mol
LogP6.06
Rot. Bonds12

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

3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835279) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68835279
Molecular FormulaC33H32N2O8S
Molecular Weight616.69 g/mol
Exact Mass616.19
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OC(C(=O)Nc3cccc(Oc4ccccc4)c3)C3CCNCC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C33H32N2O8S/c1-20-28(41-19-27(36)37)31(33(39)40)44-30(20)22-7-5-11-25(17-22)43-29(21-13-15-34-16-14-21)32(38)35-23-8-6-12-26(18-23)42-24-9-3-2-4-10-24/h2-12,17-18,21,29,34H,13-16,19H2,1H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyKDYFMSUXTKNQOR-UHFFFAOYSA-N
XLogP6.06
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (CID 68835279) is 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(OC(C(=O)Nc3cccc(Oc4ccccc4)c3)C3CCNCC3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KDYFMSUXTKNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-20-28(41-19-27(36)37)31(33(39)40)44-30(20)22-7-5-11-25(17-22)43-29(21-13-15-34-16-14-21)32(38)35-23-8-6-12-26(18-23)42-24-9-3-2-4-10-24/h2-12,17-18,21,29,34H,13-16,19H2,1H3,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 616.69 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).