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

C13H15Br2NO3S — CID 107949287

IUPAC2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C13H15Br2NO3S/c14-10-5-9(11(15)20-10)12(17)16-6-7-3-1-2-4-8(7)13(18)19/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19)
InChIKeyPSCAWOZCOSTXPD-UHFFFAOYSA-N
MW425.14 g/mol
LogP3.89
Rot. Bonds4

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

2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107949287) has the molecular formula C13H15Br2NO3S and a molecular weight of 425.14 g/mol. Its IUPAC name is 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107949287
Molecular FormulaC13H15Br2NO3S
Molecular Weight425.14 g/mol
Exact Mass422.91
IUPAC Name2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C13H15Br2NO3S/c14-10-5-9(11(15)20-10)12(17)16-6-7-3-1-2-4-8(7)13(18)19/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19)
InChIKeyPSCAWOZCOSTXPD-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.14
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide
CID 114021315
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352
2,5-dibromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-carboxamide
CID 107962287
2-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79802782
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103932797
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 107962266
2-[[(4-bromo-3-chlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81290637
2-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104785629
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79757270
trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732317
2-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115413435
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 107949287) is 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCCCC1C(=O)O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PSCAWOZCOSTXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3S/c14-10-5-9(11(15)20-10)12(17)16-6-7-3-1-2-4-8(7)13(18)19/h5,7-8H,1-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 425.14 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107949287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).