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

C12H14BrNO3S — CID 63802421

IUPAC3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-9-4-5-18-10(9)11(15)14-8-3-1-2-7(6-8)12(16)17/h4-5,7-8H,1-3,6H2,(H,14,15)(H,16,17)
InChIKeyKYWVCEKPASJTOQ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.88
Rot. Bonds3

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

3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63802421) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63802421
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-9-4-5-18-10(9)11(15)14-8-3-1-2-7(6-8)12(16)17/h4-5,7-8H,1-3,6H2,(H,14,15)(H,16,17)
InChIKeyKYWVCEKPASJTOQ-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 97161410
trans-(1S,3S)-3-[(3-methylthiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 97318295
3-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]thiophene-2-carboxamide
CID 104927269
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103932797
cis-(1R,3S)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320257
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107729349
3-bromo-N-(1-pyridin-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 60779524
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
3-bromo-N,N-dicyclopentylthiophene-2-carboxamide
CID 60619670
3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 96568822
3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 79685648

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 63802421) is 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is KYWVCEKPASJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-4-5-18-10(9)11(15)14-8-3-1-2-7(6-8)12(16)17/h4-5,7-8H,1-3,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63802421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).