1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid

C14H17Br2NO3S — CID 103925797

IUPAC1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2cc(Br)sc2Br)(C(=O)O)CC1
InChIInChI=1S/C14H17Br2NO3S/c1-2-8-3-5-14(6-4-8,13(19)20)17-12(18)9-7-10(15)21-11(9)16/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyYGJOMVQXQATISR-UHFFFAOYSA-N
MW439.17 g/mol
LogP4.43
Rot. Bonds4

About 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid

1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 103925797) has the molecular formula C14H17Br2NO3S and a molecular weight of 439.17 g/mol. Its IUPAC name is 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID103925797
Molecular FormulaC14H17Br2NO3S
Molecular Weight439.17 g/mol
Exact Mass436.93
IUPAC Name1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2cc(Br)sc2Br)(C(=O)O)CC1
InChIInChI=1S/C14H17Br2NO3S/c1-2-8-3-5-14(6-4-8,13(19)20)17-12(18)9-7-10(15)21-11(9)16/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyYGJOMVQXQATISR-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
CID 107966316
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
N-(1-carbamothioyl-4-ethylcyclohexyl)-2,5-dichlorothiophene-3-carboxamide
CID 107961704
4-ethyl-1-(furan-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 43341551
4-ethyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752502
4-ethyl-1-[(3-methoxythiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 81118011
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 83113849
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 107962266
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
4-ethyl-1-[[6-(furan-2-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120530186

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 103925797) is 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)c2cc(Br)sc2Br)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is YGJOMVQXQATISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3S/c1-2-8-3-5-14(6-4-8,13(19)20)17-12(18)9-7-10(15)21-11(9)16/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 439.17 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103925797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).