4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide

C12H15Br2NO2S — CID 103860399

IUPAC4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1CO)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-9-4-2-1-3-7(9)6-16/h5,7,9,16H,1-4,6H2,(H,15,17)
InChIKeyPKKSVRDWUBBUBI-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.55
Rot. Bonds3

About 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 103860399) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
PubChem CID103860399
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1CO)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-9-4-2-1-3-7(9)6-16/h5,7,9,16H,1-4,6H2,(H,15,17)
InChIKeyPKKSVRDWUBBUBI-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-cycloheptylthiophene-2-carboxamide
CID 9217766
4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
CID 64929121
4,5-dibromo-N-(cyclohexylmethyl)thiophene-2-carboxamide
CID 78906806
4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 113276196
3,5-dibromo-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103909256
6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 103860288
4,5-dibromo-N-(2,3-dimethylcyclopentyl)thiophene-2-carboxamide
CID 80536433
3-bromo-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103798593
5-bromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]-4-methylthiophene-2-carboxamide
CID 79990416
4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 115306468
N-[2-(hydroxymethyl)cyclohexyl]-4-methoxythiophene-2-carboxamide
CID 113340475
N-[2-(hydroxymethyl)cyclohexyl]-3,5-dimethylbenzamide
CID 103798546

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide (CID 103860399) is 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide is O=C(NC1CCCCC1CO)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is PKKSVRDWUBBUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-9-4-2-1-3-7(9)6-16/h5,7,9,16H,1-4,6H2,(H,15,17).
What are the key properties of 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 397.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 103860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).