3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid

C14H12BrNO3S — CID 63794042

IUPAC3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-7-11(8-20-12)13(17)16-5-4-9-2-1-3-10(6-9)14(18)19/h1-3,6-8H,4-5H2,(H,16,17)(H,18,19)
InChIKeySAKJINKEINKAHZ-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid

3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 63794042) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID63794042
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-7-11(8-20-12)13(17)16-5-4-9-2-1-3-10(6-9)14(18)19/h1-3,6-8H,4-5H2,(H,16,17)(H,18,19)
InChIKeySAKJINKEINKAHZ-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromothiophen-3-yl)ethyl]benzamide
CID 67335982
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-[2-[(5-chlorofuran-2-carbonyl)amino]ethyl]benzoic acid
CID 63795812
3-[2-(pyrazine-2-carbonylamino)ethyl]benzoic acid
CID 63795096
3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
CID 79399210
3-[2-[(4-methoxy-3,5-dimethylbenzoyl)amino]ethyl]benzoic acid
CID 120689485

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid (CID 63794042) is 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)c2csc(Br)c2)c1.
What is the InChIKey of 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is SAKJINKEINKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-12-7-11(8-20-12)13(17)16-5-4-9-2-1-3-10(6-9)14(18)19/h1-3,6-8H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 354.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63794042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).