N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide

C13H18BrNOS — CID 104917199

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H18BrNOS/c1-13(2)6-3-4-9(13)12(16)15-8-11-10(14)5-7-17-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyWADAJILGEBWYCW-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.95
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide

N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide (PubChem CID 104917199) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
PubChem CID104917199
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H18BrNOS/c1-13(2)6-3-4-9(13)12(16)15-8-11-10(14)5-7-17-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyWADAJILGEBWYCW-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide (CID 104917199) is N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide is CC1(C)CCCC1C(=O)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The InChIKey is WADAJILGEBWYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2)6-3-4-9(13)12(16)15-8-11-10(14)5-7-17-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide?
N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide has a molecular weight of 316.26 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 104917199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).