1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one

C18H20N2O3S — CID 86778847

IUPAC1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one
SMILESCC1CC(c2ccsc2)CN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3S/c1-13-9-16(15-7-8-24-12-15)11-19(13)18(21)6-5-14-3-2-4-17(10-14)20(22)23/h2-4,7-8,10,12-13,16H,5-6,9,11H2,1H3
InChIKeyVNAIYLAPABJCKI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.99
Rot. Bonds5

About 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one

1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one (PubChem CID 86778847) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one
PubChem CID86778847
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one
SMILESCC1CC(c2ccsc2)CN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O3S/c1-13-9-16(15-7-8-24-12-15)11-19(13)18(21)6-5-14-3-2-4-17(10-14)20(22)23/h2-4,7-8,10,12-13,16H,5-6,9,11H2,1H3
InChIKeyVNAIYLAPABJCKI-UHFFFAOYSA-N
XLogP3.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.99
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'}

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Related Compounds

(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
1-[3-(3-nitrophenyl)propanoyl]piperidine-4-carboxamide
CID 119159266
N-(4-methoxycyclohexyl)-N-methyl-3-(3-nitrophenyl)propanamide
CID 75361793
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one (CID 86778847) is 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one is CC1CC(c2ccsc2)CN1C(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one?
The InChIKey is VNAIYLAPABJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-9-16(15-7-8-24-12-15)11-19(13)18(21)6-5-14-3-2-4-17(10-14)20(22)23/h2-4,7-8,10,12-13,16H,5-6,9,11H2,1H3.
What are the key properties of 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one?
1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one has a molecular weight of 344.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 86778847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).