1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid

C12H13Br2NO3S — CID 113309059

IUPAC1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c13-7-5-8(19-9(7)14)10(16)15-6-12(11(17)18)3-1-2-4-12/h5H,1-4,6H2,(H,15,16)(H,17,18)
InChIKeyMHTPSAKSUWFBFW-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.65
Rot. Bonds4

About 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid

1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 113309059) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID113309059
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c13-7-5-8(19-9(7)14)10(16)15-6-12(11(17)18)3-1-2-4-12/h5H,1-4,6H2,(H,15,16)(H,17,18)
InChIKeyMHTPSAKSUWFBFW-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]thiophene-2-carboxamide
CID 103800012
1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239155
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156
1-[[(2-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791308
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
1-[[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544269
4,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-2-carboxamide
CID 115877824
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(5-methylthiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362670
1-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113263350
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855

Frequently Asked Questions

What is the IUPAC name of 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid (CID 113309059) is 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is MHTPSAKSUWFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c13-7-5-8(19-9(7)14)10(16)15-6-12(11(17)18)3-1-2-4-12/h5H,1-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid?
1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 411.12 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 113309059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).