4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid

C14H12BrNO4S — CID 60831262

IUPAC4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-6-5-11(21-12)13(18)16(7-8-17)10-3-1-9(2-4-10)14(19)20/h1-6,17H,7-8H2,(H,19,20)
InChIKeyNVWLICHRZWXWEF-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.85
Rot. Bonds5

About 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid

4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid (PubChem CID 60831262) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
PubChem CID60831262
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-6-5-11(21-12)13(18)16(7-8-17)10-3-1-9(2-4-10)14(19)20/h1-6,17H,7-8H2,(H,19,20)
InChIKeyNVWLICHRZWXWEF-UHFFFAOYSA-N
XLogP2.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-ethyl-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 60653697
4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831427
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
CID 65214077
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
2-[bis(2-hydroxyethyl)amino]-1-(5-bromothiophen-2-yl)ethanone
CID 62051248
4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
CID 61403137
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265
4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
5-bromo-N,N-dipropylthiophene-2-carboxamide
CID 60635948

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The IUPAC name of 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid (CID 60831262) is 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid is O=C(O)c1ccc(N(CCO)C(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
The InChIKey is NVWLICHRZWXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-12-6-5-11(21-12)13(18)16(7-8-17)10-3-1-9(2-4-10)14(19)20/h1-6,17H,7-8H2,(H,19,20).
What are the key properties of 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid?
4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid is sourced from PubChem (CID 60831262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).