2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid

C12H16N2O4S — CID 84748689

IUPAC2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)C(c1ccc([N+](=O)[O-])s1)N1CCCCCC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11(13-7-3-1-2-4-8-13)9-5-6-10(19-9)14(17)18/h5-6,11H,1-4,7-8H2,(H,15,16)
InChIKeySYYJFROUHWVINW-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.66
Rot. Bonds4

About 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid

2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid (PubChem CID 84748689) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
PubChem CID84748689
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)C(c1ccc([N+](=O)[O-])s1)N1CCCCCC1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11(13-7-3-1-2-4-8-13)9-5-6-10(19-9)14(17)18/h5-6,11H,1-4,7-8H2,(H,15,16)
InChIKeySYYJFROUHWVINW-UHFFFAOYSA-N
XLogP2.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.66
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'}

Analyze 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid 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

2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748705
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
CID 84749217
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
2-(4,5-dibromothiophen-2-yl)-2-pyrrolidin-1-ylacetic acid
CID 102843185
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
(R)-cyclohexyl-(5-nitrothiophen-2-yl)methanamine
CID 131624660
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid (CID 84748689) is 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid is O=C(O)C(c1ccc([N+](=O)[O-])s1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
The InChIKey is SYYJFROUHWVINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)11(13-7-3-1-2-4-8-13)9-5-6-10(19-9)14(17)18/h5-6,11H,1-4,7-8H2,(H,15,16).
What are the key properties of 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid?
2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid has a molecular weight of 284.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid is sourced from PubChem (CID 84748689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).