2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid

C14H17Br2NO3S — CID 103932825

IUPAC2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C14H17Br2NO3S/c15-10-6-9(12(16)21-10)13(20)17-8-14(7-11(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,17,20)(H,18,19)
InChIKeyJBYJNYJXAGLLEV-UHFFFAOYSA-N
MW439.17 g/mol
LogP4.43
Rot. Bonds5

About 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid

2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 103932825) has the molecular formula C14H17Br2NO3S and a molecular weight of 439.17 g/mol. Its IUPAC name is 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
PubChem CID103932825
Molecular FormulaC14H17Br2NO3S
Molecular Weight439.17 g/mol
Exact Mass436.93
IUPAC Name2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C14H17Br2NO3S/c15-10-6-9(12(16)21-10)13(20)17-8-14(7-11(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,17,20)(H,18,19)
InChIKeyJBYJNYJXAGLLEV-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43804803
2,5-dibromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-3-carboxamide
CID 103839382
2-[1-[[(4-bromo-2-chlorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164709
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 107962266
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
2-[1-[[(2-chloro-5-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 106500375
2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165406
2-[1-[[(5-bromopyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163589
2-[1-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 104785541
2-[1-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 107013745
2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
CID 107966316
2-[1-[(2,5-dibromothiophen-3-yl)sulfonylamino]cyclopentyl]acetic acid
CID 64672751

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid (CID 103932825) is 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=O)c2cc(Br)sc2Br)CCCCC1.
What is the InChIKey of 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is JBYJNYJXAGLLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3S/c15-10-6-9(12(16)21-10)13(20)17-8-14(7-11(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,17,20)(H,18,19).
What are the key properties of 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 439.17 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 103932825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).