3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide

C17H19N3O3S — CID 16931514

IUPAC3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
SMILESO=C(NCC(c1ccsc1)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O3S/c21-17(13-4-3-5-15(10-13)20(22)23)18-11-16(14-6-9-24-12-14)19-7-1-2-8-19/h3-6,9-10,12,16H,1-2,7-8,11H2,(H,18,21)
InChIKeyIYJOWOAAVRQOBR-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.22
Rot. Bonds6

About 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide

3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide (PubChem CID 16931514) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
PubChem CID16931514
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
SMILESO=C(NCC(c1ccsc1)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O3S/c21-17(13-4-3-5-15(10-13)20(22)23)18-11-16(14-6-9-24-12-14)19-7-1-2-8-19/h3-6,9-10,12,16H,1-2,7-8,11H2,(H,18,21)
InChIKeyIYJOWOAAVRQOBR-UHFFFAOYSA-N
XLogP3.22
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.22
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

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 41453920
3,4-dimethyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847568
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
3,4-dichloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847530
3,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931595
3,4-dichloro-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847528
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3,4-difluorobenzamide
CID 51446250
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931447
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
CID 16931789

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide?
The IUPAC name of 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide (CID 16931514) is 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide.
What is the SMILES notation for 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide?
The canonical SMILES for 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide is O=C(NCC(c1ccsc1)N1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide?
The InChIKey is IYJOWOAAVRQOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-17(13-4-3-5-15(10-13)20(22)23)18-11-16(14-6-9-24-12-14)19-7-1-2-8-19/h3-6,9-10,12,16H,1-2,7-8,11H2,(H,18,21).
What are the key properties of 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide?
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide has a molecular weight of 345.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide is sourced from PubChem (CID 16931514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).