3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid

C28H31N3O6S — CID 68832765

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1cccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C2CCNCC2)c1
InChIInChI=1S/C28H31N3O6S/c1-16-5-3-7-20(13-16)31-27(34)23(18-9-11-29-12-10-18)30-21-8-4-6-19(14-21)25-17(2)24(37-15-22(32)33)26(38-25)28(35)36/h3-8,13-14,18,23,29-30H,9-12,15H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyDIDJVMWQRBHZDC-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.61
Rot. Bonds10

About 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832765) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68832765
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1cccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C2CCNCC2)c1
InChIInChI=1S/C28H31N3O6S/c1-16-5-3-7-20(13-16)31-27(34)23(18-9-11-29-12-10-18)30-21-8-4-6-19(14-21)25-17(2)24(37-15-22(32)33)26(38-25)28(35)36/h3-8,13-14,18,23,29-30H,9-12,15H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyDIDJVMWQRBHZDC-UHFFFAOYSA-N
XLogP4.61
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68832765) is 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is Cc1cccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C2CCNCC2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is DIDJVMWQRBHZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-16-5-3-7-20(13-16)31-27(34)23(18-9-11-29-12-10-18)30-21-8-4-6-19(14-21)25-17(2)24(37-15-22(32)33)26(38-25)28(35)36/h3-8,13-14,18,23,29-30H,9-12,15H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 537.64 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).