N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide

C13H10BrIN2O3S — CID 61409955

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H10BrIN2O3S/c1-16(6-8-4-12(14)21-7-8)13(18)10-5-9(17(19)20)2-3-11(10)15/h2-5,7H,6H2,1H3
InChIKeyWPZXITWUXWNRRF-UHFFFAOYSA-N
MW481.11 g/mol
LogP4.30
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide

N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide (PubChem CID 61409955) has the molecular formula C13H10BrIN2O3S and a molecular weight of 481.11 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
PubChem CID61409955
Molecular FormulaC13H10BrIN2O3S
Molecular Weight481.11 g/mol
Exact Mass479.86
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H10BrIN2O3S/c1-16(6-8-4-12(14)21-7-8)13(18)10-5-9(17(19)20)2-3-11(10)15/h2-5,7H,6H2,1H3
InChIKeyWPZXITWUXWNRRF-UHFFFAOYSA-N
XLogP4.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.11
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 78872418
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220862
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 54984126
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
2-iodo-5-nitrobenzoic acid
CID 3848745
N-[(5-bromothiophen-3-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 47389181
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide (CID 61409955) is N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide is CN(Cc1csc(Br)c1)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The InChIKey is WPZXITWUXWNRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2O3S/c1-16(6-8-4-12(14)21-7-8)13(18)10-5-9(17(19)20)2-3-11(10)15/h2-5,7H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide has a molecular weight of 481.11 g/mol, XLogP of 4.30, 4 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]-2-iodo-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 61409955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).