3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid

C11H13Br2NO3S — CID 81064342

IUPAC3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1cc(Br)c(Br)s1)CC(=O)O
InChIInChI=1S/C11H13Br2NO3S/c1-2-6(3-9(15)16)5-14-11(17)8-4-7(12)10(13)18-8/h4,6H,2-3,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyWHFJZYAXESAWLB-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.50
Rot. Bonds6

About 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid

3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid (PubChem CID 81064342) has the molecular formula C11H13Br2NO3S and a molecular weight of 399.10 g/mol. Its IUPAC name is 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
PubChem CID81064342
Molecular FormulaC11H13Br2NO3S
Molecular Weight399.10 g/mol
Exact Mass396.90
IUPAC Name3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1cc(Br)c(Br)s1)CC(=O)O
InChIInChI=1S/C11H13Br2NO3S/c1-2-6(3-9(15)16)5-14-11(17)8-4-7(12)10(13)18-8/h4,6H,2-3,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyWHFJZYAXESAWLB-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
CID 106117550
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833654
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844
3-[[(1-methyl-2-oxopyridine-4-carbonyl)amino]methyl]pentanoic acid
CID 81065047
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
N-(4-amino-4-oxobutan-2-yl)-4,5-dibromothiophene-2-carboxamide
CID 115649755
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
4,5-dibromo-N-(1-methoxybutan-2-yl)thiophene-2-carboxamide
CID 78997601
5-bromo-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 84545370
3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid (CID 81064342) is 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1cc(Br)c(Br)s1)CC(=O)O.
What is the InChIKey of 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is WHFJZYAXESAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3S/c1-2-6(3-9(15)16)5-14-11(17)8-4-7(12)10(13)18-8/h4,6H,2-3,5H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid?
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 399.10 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).