2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid

C11H11Br2NO3S — CID 166324372

IUPAC2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csc(Br)c1Br)C1CCC1
InChIInChI=1S/C11H11Br2NO3S/c12-9-7(5-18-10(9)13)11(17)14(4-8(15)16)6-2-1-3-6/h5-6H,1-4H2,(H,15,16)
InChIKeyGUFQVWPTSTYSRF-UHFFFAOYSA-N
MW397.09 g/mol
LogP3.35
Rot. Bonds4

About 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid

2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid (PubChem CID 166324372) has the molecular formula C11H11Br2NO3S and a molecular weight of 397.09 g/mol. Its IUPAC name is 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid
PubChem CID166324372
Molecular FormulaC11H11Br2NO3S
Molecular Weight397.09 g/mol
Exact Mass394.88
IUPAC Name2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csc(Br)c1Br)C1CCC1
InChIInChI=1S/C11H11Br2NO3S/c12-9-7(5-18-10(9)13)11(17)14(4-8(15)16)6-2-1-3-6/h5-6H,1-4H2,(H,15,16)
InChIKeyGUFQVWPTSTYSRF-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
2-[(3-bromothiophene-2-carbonyl)-cyclopropylamino]acetic acid
CID 62034468
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CID 54945887
2-[(2-chloro-4-fluorobenzoyl)-cyclopentylamino]acetic acid
CID 60826007
2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
CID 114343291
2-[(2-bromophenyl)methylcarbamoyl-cyclopentylamino]acetic acid
CID 61414112
methyl 2-[cyclopentyl-(2,5-dibromothiophene-3-carbonyl)amino]acetate
CID 103769492
2-[cyclopentyl-(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 60826942
2-[cyclobutyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 154740857
2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 146136433
2-[cyclopropyl-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]acetic acid
CID 120517663
2-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 154740702

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid (CID 166324372) is 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1csc(Br)c1Br)C1CCC1.
What is the InChIKey of 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid?
The InChIKey is GUFQVWPTSTYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3S/c12-9-7(5-18-10(9)13)11(17)14(4-8(15)16)6-2-1-3-6/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid?
2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid has a molecular weight of 397.09 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-(4,5-dibromothiophene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 166324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).