N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide

C13H11BrN2O4S — CID 60794569

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2cc(Br)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4S/c1-20-12-3-2-8(4-11(12)16(18)19)13(17)15-6-10-5-9(14)7-21-10/h2-5,7H,6H2,1H3,(H,15,17)
InChIKeyDAXZTDRVBXAPSE-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.36
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide

N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 60794569) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
PubChem CID60794569
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2cc(Br)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4S/c1-20-12-3-2-8(4-11(12)16(18)19)13(17)15-6-10-5-9(14)7-21-10/h2-5,7H,6H2,1H3,(H,15,17)
InChIKeyDAXZTDRVBXAPSE-UHFFFAOYSA-N
XLogP3.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-4-methoxybenzamide
CID 60794568
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 17335216
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 18284337
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
CID 114383455
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide (CID 60794569) is N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCc2cc(Br)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is DAXZTDRVBXAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-20-12-3-2-8(4-11(12)16(18)19)13(17)15-6-10-5-9(14)7-21-10/h2-5,7H,6H2,1H3,(H,15,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide?
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 371.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 60794569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).