N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C16H17BrN2O6S — CID 33171938

IUPACN-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Br)s2)cc1OC
InChIInChI=1S/C16H17BrN2O6S/c1-23-5-6-25-14-8-12(19(21)22)11(7-13(14)24-2)16(20)18-9-10-3-4-15(17)26-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyHFQPXZJCDRYDIU-UHFFFAOYSA-N
MW445.29 g/mol
LogP3.38
Rot. Bonds9

About N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 33171938) has the molecular formula C16H17BrN2O6S and a molecular weight of 445.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID33171938
Molecular FormulaC16H17BrN2O6S
Molecular Weight445.29 g/mol
Exact Mass444.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Br)s2)cc1OC
InChIInChI=1S/C16H17BrN2O6S/c1-23-5-6-25-14-8-12(19(21)22)11(7-13(14)24-2)16(20)18-9-10-3-4-15(17)26-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyHFQPXZJCDRYDIU-UHFFFAOYSA-N
XLogP3.38
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55621197
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trimethoxybenzamide
CID 32775718
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 33171938) is N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Br)s2)cc1OC.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is HFQPXZJCDRYDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O6S/c1-23-5-6-25-14-8-12(19(21)22)11(7-13(14)24-2)16(20)18-9-10-3-4-15(17)26-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 445.29 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 33171938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).