N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide

C12H10BrNO3S — CID 54987070

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H10BrNO3S/c1-14(5-8-4-10(13)18-7-8)12(16)9-2-3-11(15)17-6-9/h2-4,6-7H,5H2,1H3
InChIKeyMFPAGVSZHWFAHZ-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.74
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide (PubChem CID 54987070) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide
PubChem CID54987070
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H10BrNO3S/c1-14(5-8-4-10(13)18-7-8)12(16)9-2-3-11(15)17-6-9/h2-4,6-7H,5H2,1H3
InChIKeyMFPAGVSZHWFAHZ-UHFFFAOYSA-N
XLogP2.74
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzamide
CID 81295413
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
N-[(5-bromothiophen-3-yl)methyl]-N-methylfuran-2-carboxamide
CID 61394582
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-N,3-dimethylbenzamide
CID 63210432
N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220862
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methylfuran-3-carboxamide
CID 106685074
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylbenzamide
CID 54983997
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide (CID 54987070) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide is CN(Cc1csc(Br)c1)C(=O)c1ccc(=O)oc1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide?
The InChIKey is MFPAGVSZHWFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-14(5-8-4-10(13)18-7-8)12(16)9-2-3-11(15)17-6-9/h2-4,6-7H,5H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide has a molecular weight of 328.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 54987070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).