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

C12H13Br2NO3S — CID 43239155

IUPAC1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c13-7-6-8(19-9(7)14)10(16)15-12(11(17)18)4-2-1-3-5-12/h6H,1-5H2,(H,15,16)(H,17,18)
InChIKeyQDNOCZMCUNIBFI-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.79
Rot. Bonds3

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

1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 43239155) 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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID43239155
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c13-7-6-8(19-9(7)14)10(16)15-12(11(17)18)4-2-1-3-5-12/h6H,1-5H2,(H,15,16)(H,17,18)
InChIKeyQDNOCZMCUNIBFI-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 43239155) is 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is QDNOCZMCUNIBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c13-7-6-8(19-9(7)14)10(16)15-12(11(17)18)4-2-1-3-5-12/h6H,1-5H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 411.12 g/mol, XLogP of 3.79, 3 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43239155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).