4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid

C20H13BrFNO6S — CID 68833376

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Br
InChIInChI=1S/C20H13BrFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyKYEJLLUTEKVZMV-UHFFFAOYSA-N
MW494.29 g/mol
LogP4.73
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833376) has the molecular formula C20H13BrFNO6S and a molecular weight of 494.29 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833376
Molecular FormulaC20H13BrFNO6S
Molecular Weight494.29 g/mol
Exact Mass492.96
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Br
InChIInChI=1S/C20H13BrFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyKYEJLLUTEKVZMV-UHFFFAOYSA-N
XLogP4.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996
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-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
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
4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593110
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-[[2-(4-cyanoanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68832754
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)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837710
3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68837412

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68833376) is 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KYEJLLUTEKVZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 494.29 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).