1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C15H14N2O4S — CID 122046714

IUPAC1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C15H14N2O4S/c18-15(19)10-7-16(8-10)9-11-5-6-14(22-11)12-3-1-2-4-13(12)17(20)21/h1-6,10H,7-9H2,(H,18,19)
InChIKeyLBFNISQFBWECMR-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.84
Rot. Bonds5

About 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 122046714) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID122046714
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C15H14N2O4S/c18-15(19)10-7-16(8-10)9-11-5-6-14(22-11)12-3-1-2-4-13(12)17(20)21/h1-6,10H,7-9H2,(H,18,19)
InChIKeyLBFNISQFBWECMR-UHFFFAOYSA-N
XLogP2.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.84
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'}

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Related Compounds

5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
CID 59451769
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 122046714) is 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1.
What is the InChIKey of 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LBFNISQFBWECMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-15(19)10-7-16(8-10)9-11-5-6-14(22-11)12-3-1-2-4-13(12)17(20)21/h1-6,10H,7-9H2,(H,18,19).
What are the key properties of 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).