4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid

C14H11Br2NO3S — CID 103790121

IUPAC4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-6-5-8-1-3-9(4-2-8)14(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyCSVIOFAFRHYRNY-UHFFFAOYSA-N
MW433.12 g/mol
LogP3.94
Rot. Bonds5

About 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid

4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 103790121) has the molecular formula C14H11Br2NO3S and a molecular weight of 433.12 g/mol. Its IUPAC name is 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID103790121
Molecular FormulaC14H11Br2NO3S
Molecular Weight433.12 g/mol
Exact Mass430.88
IUPAC Name4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-6-5-8-1-3-9(4-2-8)14(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyCSVIOFAFRHYRNY-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233735
4-[2-[(2,5-difluorobenzoyl)amino]ethyl]benzoic acid
CID 71894222
4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 62032969
4-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 79802947
4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
CID 138042530
2,5-dibromo-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 103839434
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618
2,5-dibromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-3-carboxamide
CID 103824764
4-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 43233765
4-[2-[[5-chloro-2-(methylamino)benzoyl]amino]ethyl]benzoic acid
CID 70534274
4-[2-[(2,4-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347543

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid (CID 103790121) is 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is CSVIOFAFRHYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3S/c15-11-7-10(12(16)21-11)13(18)17-6-5-8-1-3-9(4-2-8)14(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 433.12 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 103790121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).