N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C12H13BrN4O3S — CID 47082550

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C12H13BrN4O3S/c1-8-14-11(17(19)20)6-16(8)7-12(18)15(2)5-9-3-4-10(13)21-9/h3-4,6H,5,7H2,1-2H3
InChIKeyNOVPMLYUAYLSLB-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.58
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 47082550) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID47082550
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C12H13BrN4O3S/c1-8-14-11(17(19)20)6-16(8)7-12(18)15(2)5-9-3-4-10(13)21-9/h3-4,6H,5,7H2,1-2H3
InChIKeyNOVPMLYUAYLSLB-UHFFFAOYSA-N
XLogP2.58
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 47082550) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is NOVPMLYUAYLSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-8-14-11(17(19)20)6-16(8)7-12(18)15(2)5-9-3-4-10(13)21-9/h3-4,6H,5,7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 373.23 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 47082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).