1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H16BrNO3S — CID 113309582

IUPAC1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1sccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-9-4-7-19-10(9)11(16)15-8-13(12(17)18)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,16)(H,17,18)
InChIKeyHFUDMQKJOOEFMC-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.28
Rot. Bonds4

About 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309582) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID113309582
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1sccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-9-4-7-19-10(9)11(16)15-8-13(12(17)18)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,16)(H,17,18)
InChIKeyHFUDMQKJOOEFMC-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156
3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 103753311
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
CID 103969700
1-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435889
1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309059
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309573
3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
CID 114303411
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
3-bromo-N-[1-(hydroxymethyl)cyclobutyl]thiophene-2-carboxamide
CID 115878426
3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361990

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 113309582) is 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1sccc1Br.
What is the InChIKey of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HFUDMQKJOOEFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-9-4-7-19-10(9)11(16)15-8-13(12(17)18)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).