1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone

C15H20N2O3S — CID 115964111

IUPAC1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCC2C2CCCC2)s1
InChIInChI=1S/C15H20N2O3S/c1-10(18)14-9-13(17(19)20)15(21-14)16-8-4-7-12(16)11-5-2-3-6-11/h9,11-12H,2-8H2,1H3
InChIKeyCNHXIAYVXMTJNQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.02
Rot. Bonds4

About 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone

1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964111) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964111
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCC2C2CCCC2)s1
InChIInChI=1S/C15H20N2O3S/c1-10(18)14-9-13(17(19)20)15(21-14)16-8-4-7-12(16)11-5-2-3-6-11/h9,11-12H,2-8H2,1H3
InChIKeyCNHXIAYVXMTJNQ-UHFFFAOYSA-N
XLogP4.02
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
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

1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
CID 91650471
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964142
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
CID 2820095
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
1-[4-nitro-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 112622991
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964101
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone (CID 115964111) is 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CCCC2C2CCCC2)s1.
What is the InChIKey of 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is CNHXIAYVXMTJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(18)14-9-13(17(19)20)15(21-14)16-8-4-7-12(16)11-5-2-3-6-11/h9,11-12H,2-8H2,1H3.
What are the key properties of 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).