2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine

C16H18N2O2S — CID 86953336

IUPAC2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
SMILESCc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H18N2O2S/c1-12-7-8-16(21-12)15-6-3-9-17(15)11-13-4-2-5-14(10-13)18(19)20/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3
InChIKeyQKKXRAKRILNIAY-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.30
Rot. Bonds4

About 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine

2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine (PubChem CID 86953336) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
PubChem CID86953336
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
SMILESCc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H18N2O2S/c1-12-7-8-16(21-12)15-6-3-9-17(15)11-13-4-2-5-14(10-13)18(19)20/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3
InChIKeyQKKXRAKRILNIAY-UHFFFAOYSA-N
XLogP4.30
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
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'}

Analyze 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine 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-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63847849
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231816
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 68790620

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine (CID 86953336) is 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine is Cc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The InChIKey is QKKXRAKRILNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-7-8-16(21-12)15-6-3-9-17(15)11-13-4-2-5-14(10-13)18(19)20/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3.
What are the key properties of 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine has a molecular weight of 302.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 86953336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).