4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid

C14H12BrNO3S — CID 62032969

IUPAC4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2sccc2Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-6-8-20-12(11)13(17)16-7-5-9-1-3-10(4-2-9)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19)
InChIKeyMXCOLXRLPZDJIM-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.18
Rot. Bonds5

About 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 62032969) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID62032969
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2sccc2Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-6-8-20-12(11)13(17)16-7-5-9-1-3-10(4-2-9)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19)
InChIKeyMXCOLXRLPZDJIM-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

3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
4-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 43233765
3-bromo-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63801472
3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 79039212
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
CID 47219653
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-bromo-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 47286704
N-[2-(4-chlorophenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 27646619
N-(3-amino-3-phenylpropyl)-3-bromothiophene-2-carboxamide
CID 80506518
3-bromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119620416

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid (CID 62032969) is 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2sccc2Br)cc1.
What is the InChIKey of 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is MXCOLXRLPZDJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-11-6-8-20-12(11)13(17)16-7-5-9-1-3-10(4-2-9)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(3-bromothiophene-2-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 4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 62032969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).