N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide

C12H16BrNO2S — CID 79760249

IUPACN-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-8-11(3-4-16-8)12(15)14(2)6-10-5-9(13)7-17-10/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyPWBHBNDJMOAVQJ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.89
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide (PubChem CID 79760249) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
PubChem CID79760249
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-8-11(3-4-16-8)12(15)14(2)6-10-5-9(13)7-17-10/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyPWBHBNDJMOAVQJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide (CID 79760249) is N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide is CC1OCCC1C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide?
The InChIKey is PWBHBNDJMOAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8-11(3-4-16-8)12(15)14(2)6-10-5-9(13)7-17-10/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide has a molecular weight of 318.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide is sourced from PubChem (CID 79760249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).