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

C12H14BrNO3S — CID 81367156

IUPAC1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-8-3-6-18-9(8)10(15)14-7-12(11(16)17)4-1-2-5-12/h3,6H,1-2,4-5,7H2,(H,14,15)(H,16,17)
InChIKeySMNYBGYGDMCGIJ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.89
Rot. Bonds4

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

1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 81367156) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID81367156
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-8-3-6-18-9(8)10(15)14-7-12(11(16)17)4-1-2-5-12/h3,6H,1-2,4-5,7H2,(H,14,15)(H,16,17)
InChIKeySMNYBGYGDMCGIJ-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 103753311
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
CID 103969700
1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309059
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
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435889
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309573
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid (CID 81367156) is 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)c1sccc1Br.
What is the InChIKey of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SMNYBGYGDMCGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-8-3-6-18-9(8)10(15)14-7-12(11(16)17)4-1-2-5-12/h3,6H,1-2,4-5,7H2,(H,14,15)(H,16,17).
What are the key properties of 1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.89, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81367156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).