3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H13Br2NO3S — CID 103932797

IUPAC3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H13Br2NO3S/c13-9-5-8(10(14)19-9)11(16)15-7-3-1-2-6(4-7)12(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeySDWJZQAYACQCSP-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.65
Rot. Bonds3

About 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid

3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 103932797) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID103932797
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H13Br2NO3S/c13-9-5-8(10(14)19-9)11(16)15-7-3-1-2-6(4-7)12(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeySDWJZQAYACQCSP-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

Analyze 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-dimethylthiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 55147878
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107729349
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107949287
3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63802421
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
2,5-dibromo-N-(2,6-dimethylpiperidin-1-yl)thiophene-3-carboxamide
CID 107962323
3-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013540
3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042553
3-[(3,5-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044539
cycloheptyl-(2,5-dibromothiophen-3-yl)methanone
CID 63491664
3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81454437
3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 79685648

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 103932797) is 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1cc(Br)sc1Br.
What is the InChIKey of 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SDWJZQAYACQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c13-9-5-8(10(14)19-9)11(16)15-7-3-1-2-6(4-7)12(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 411.12 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).