4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

C27H27BrN2O6S — CID 68836297

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C27H27BrN2O6S/c28-23-24(36-16-22(32)33)26(27(34)35)37-25(23)19-7-4-8-20(14-19)29-15-18-9-11-30(12-10-18)21(31)13-17-5-2-1-3-6-17/h1-8,14,18,29H,9-13,15-16H2,(H,32,33)(H,34,35)
InChIKeyPIXSCCJJVMKNGS-UHFFFAOYSA-N
MW587.49 g/mol
LogP5.23
Rot. Bonds10

About 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68836297) has the molecular formula C27H27BrN2O6S and a molecular weight of 587.49 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68836297
Molecular FormulaC27H27BrN2O6S
Molecular Weight587.49 g/mol
Exact Mass586.08
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C27H27BrN2O6S/c28-23-24(36-16-22(32)33)26(27(34)35)37-25(23)19-7-4-8-20(14-19)29-15-18-9-11-30(12-10-18)21(31)13-17-5-2-1-3-6-17/h1-8,14,18,29H,9-13,15-16H2,(H,32,33)(H,34,35)
InChIKeyPIXSCCJJVMKNGS-UHFFFAOYSA-N
XLogP5.23
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.49
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68861476
4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68839168
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68834533
methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68832805
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833376
methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68839100
4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68836363
methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate
CID 68835839
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (CID 68836297) is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Cc4ccccc4)CC3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is PIXSCCJJVMKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O6S/c28-23-24(36-16-22(32)33)26(27(34)35)37-25(23)19-7-4-8-20(14-19)29-15-18-9-11-30(12-10-18)21(31)13-17-5-2-1-3-6-17/h1-8,14,18,29H,9-13,15-16H2,(H,32,33)(H,34,35).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 587.49 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68836297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).