N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide

C14H13BrN2O3S — CID 106592019

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)NCc1sccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-9(10-3-2-4-11(7-10)17(19)20)14(18)16-8-13-12(15)5-6-21-13/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeyJJRKQLDLUPGWLJ-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.84
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide

N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide (PubChem CID 106592019) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
PubChem CID106592019
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)NCc1sccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-9(10-3-2-4-11(7-10)17(19)20)14(18)16-8-13-12(15)5-6-21-13/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeyJJRKQLDLUPGWLJ-UHFFFAOYSA-N
XLogP3.84
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
CID 106592140
N-(2-bromophenyl)-2-(3-nitrophenyl)propanamide
CID 106592005
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitrophenyl)propanamide
CID 106704157
(2S)-2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methylbutanamide;hydrochloride
CID 119309779
N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
CID 78996324
3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47234431
N-(2-bromo-3-pyridinyl)-2-(3-nitrophenyl)propanamide
CID 106737138
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide (CID 106592019) is N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide is CC(C(=O)NCc1sccc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide?
The InChIKey is JJRKQLDLUPGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-9(10-3-2-4-11(7-10)17(19)20)14(18)16-8-13-12(15)5-6-21-13/h2-7,9H,8H2,1H3,(H,16,18).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide?
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide has a molecular weight of 369.24 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide is sourced from PubChem (CID 106592019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).