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

C27H25BrN4O6S — CID 68832754

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)C2CCNCC2)cc1
InChIInChI=1S/C27H25BrN4O6S/c28-21-23(38-14-20(33)34)25(27(36)37)39-24(21)17-2-1-3-19(12-17)31-22(16-8-10-30-11-9-16)26(35)32-18-6-4-15(13-29)5-7-18/h1-7,12,16,22,30-31H,8-11,14H2,(H,32,35)(H,33,34)(H,36,37)
InChIKeyHXHJBLWNFIWPKH-UHFFFAOYSA-N
MW613.49 g/mol
LogP4.63
Rot. Bonds10

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

4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832754) has the molecular formula C27H25BrN4O6S and a molecular weight of 613.49 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68832754
Molecular FormulaC27H25BrN4O6S
Molecular Weight613.49 g/mol
Exact Mass612.07
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)C2CCNCC2)cc1
InChIInChI=1S/C27H25BrN4O6S/c28-21-23(38-14-20(33)34)25(27(36)37)39-24(21)17-2-1-3-19(12-17)31-22(16-8-10-30-11-9-16)26(35)32-18-6-4-15(13-29)5-7-18/h1-7,12,16,22,30-31H,8-11,14H2,(H,32,35)(H,33,34)(H,36,37)
InChIKeyHXHJBLWNFIWPKH-UHFFFAOYSA-N
XLogP4.63
TPSA160.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.49
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593110
3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68832765
4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68836363
4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68835022
3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593102
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833376
3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
CID 68835279
4-bromo-3-(carboxymethoxy)-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
CID 68834773
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68841010
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68832754) is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is N#Cc1ccc(NC(=O)C(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)C2CCNCC2)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is HXHJBLWNFIWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O6S/c28-21-23(38-14-20(33)34)25(27(36)37)39-24(21)17-2-1-3-19(12-17)31-22(16-8-10-30-11-9-16)26(35)32-18-6-4-15(13-29)5-7-18/h1-7,12,16,22,30-31H,8-11,14H2,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 613.49 g/mol, XLogP of 4.63, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).