N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide

C12H13BrN2OS — CID 60794991

IUPACN-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCc2cc(Br)cs2)n1C
InChIInChI=1S/C12H13BrN2OS/c1-8-3-4-11(15(8)2)12(16)14-6-10-5-9(13)7-17-10/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyNFKKHQZXPSFYFI-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.09
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 60794991) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID60794991
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCc2cc(Br)cs2)n1C
InChIInChI=1S/C12H13BrN2OS/c1-8-3-4-11(15(8)2)12(16)14-6-10-5-9(13)7-17-10/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyNFKKHQZXPSFYFI-UHFFFAOYSA-N
XLogP3.09
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 62299080
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
N-[(4-bromothiophen-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47291490
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide
CID 131926202
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 60793136
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
N-[(4-bromothiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 47250390
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
CID 112729651
N-[(4-bromothiophen-2-yl)methyl]-4-chloro-2-methylbenzamide
CID 103777410
4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 66123050
N-[(4-aminophenyl)methyl]-1,5-dimethylpyrrole-2-carboxamide
CID 116650019
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide (CID 60794991) is N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide is Cc1ccc(C(=O)NCc2cc(Br)cs2)n1C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is NFKKHQZXPSFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8-3-4-11(15(8)2)12(16)14-6-10-5-9(13)7-17-10/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 313.22 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 60794991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).