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

C11H11BrN2OS — CID 78994573

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2sccc2Br)CCC1
InChIInChI=1S/C11H11BrN2OS/c12-8-2-5-16-9(8)6-14-10(15)11(7-13)3-1-4-11/h2,5H,1,3-4,6H2,(H,14,15)
InChIKeyLMBPFXUAFBLGMS-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.82
Rot. Bonds3

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

N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide (PubChem CID 78994573) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide
PubChem CID78994573
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2sccc2Br)CCC1
InChIInChI=1S/C11H11BrN2OS/c12-8-2-5-16-9(8)6-14-10(15)11(7-13)3-1-4-11/h2,5H,1,3-4,6H2,(H,14,15)
InChIKeyLMBPFXUAFBLGMS-UHFFFAOYSA-N
XLogP2.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dibromo-1-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2887301
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-2-methylpropanamide
CID 130165112
N'-[(3-bromothiophen-2-yl)methyl]-N-ethylpentanediamide
CID 53617540
N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide
CID 14820987
N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 57984325
(1S)-2,2-dibromo-1-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2166491
(1R)-2,2-dibromo-1-methyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2166492
1-cyano-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
CID 29240888
N-[(5-bromothiophen-2-yl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 33171725
N-[(5-bromothiophen-2-yl)methyl]cyclobutanecarboxamide
CID 36344996
3-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]thiophene-2-carboxamide
CID 47219852
3-bromo-N-(cyclobutylmethyl)thiophene-2-carboxamide
CID 47221879

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide (CID 78994573) is N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide is N#CC1(C(=O)NCc2sccc2Br)CCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide?
The InChIKey is LMBPFXUAFBLGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c12-8-2-5-16-9(8)6-14-10(15)11(7-13)3-1-4-11/h2,5H,1,3-4,6H2,(H,14,15).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide?
N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide has a molecular weight of 299.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 78994573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).