4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C30H29BrN4O9S3 — CID 68834508

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C3CCN(S(=O)(=O)Cc4ccncc4)CC3)S(=O)(=O)Cc3ccncc3)c2)c1Br
InChIInChI=1S/C30H29BrN4O9S3/c31-26-27(44-17-25(36)37)29(30(38)39)45-28(26)22-2-1-3-24(16-22)35(47(42,43)19-21-6-12-33-13-7-21)23-8-14-34(15-9-23)46(40,41)18-20-4-10-32-11-5-20/h1-7,10-13,16,23H,8-9,14-15,17-19H2,(H,36,37)(H,38,39)
InChIKeyFSSSRBMSVSDVQE-UHFFFAOYSA-N
MW765.69 g/mol
LogP4.46
Rot. Bonds13

About 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834508) has the molecular formula C30H29BrN4O9S3 and a molecular weight of 765.69 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68834508
Molecular FormulaC30H29BrN4O9S3
Molecular Weight765.69 g/mol
Exact Mass764.03
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C3CCN(S(=O)(=O)Cc4ccncc4)CC3)S(=O)(=O)Cc3ccncc3)c2)c1Br
InChIInChI=1S/C30H29BrN4O9S3/c31-26-27(44-17-25(36)37)29(30(38)39)45-28(26)22-2-1-3-24(16-22)35(47(42,43)19-21-6-12-33-13-7-21)23-8-14-34(15-9-23)46(40,41)18-20-4-10-32-11-5-20/h1-7,10-13,16,23H,8-9,14-15,17-19H2,(H,36,37)(H,38,39)
InChIKeyFSSSRBMSVSDVQE-UHFFFAOYSA-N
XLogP4.46
TPSA184.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68861476
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
CID 68833040
5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68835027
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68833430
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
CID 68838826
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 68834508) is 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C3CCN(S(=O)(=O)Cc4ccncc4)CC3)S(=O)(=O)Cc3ccncc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is FSSSRBMSVSDVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O9S3/c31-26-27(44-17-25(36)37)29(30(38)39)45-28(26)22-2-1-3-24(16-22)35(47(42,43)19-21-6-12-33-13-7-21)23-8-14-34(15-9-23)46(40,41)18-20-4-10-32-11-5-20/h1-7,10-13,16,23H,8-9,14-15,17-19H2,(H,36,37)(H,38,39).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 765.69 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[pyridin-4-ylmethylsulfonyl-[1-(pyridin-4-ylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).