N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

C15H15N3O3S — CID 2966315

IUPACN-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccs1
InChIInChI=1S/C15H15N3O3S/c19-15(14-4-3-9-22-14)16-12-10-11(18(20)21)5-6-13(12)17-7-1-2-8-17/h3-6,9-10H,1-2,7-8H2,(H,16,19)
InChIKeyHHCUYHFLHNSNFT-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.51
Rot. Bonds4

About N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (PubChem CID 2966315) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
PubChem CID2966315
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccs1
InChIInChI=1S/C15H15N3O3S/c19-15(14-4-3-9-22-14)16-12-10-11(18(20)21)5-6-13(12)17-7-1-2-8-17/h3-6,9-10H,1-2,7-8H2,(H,16,19)
InChIKeyHHCUYHFLHNSNFT-UHFFFAOYSA-N
XLogP3.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
N-[3-(2,5-dioxopyrrol-1-yl)phenyl]thiophene-2-carboxamide
CID 881135
N-(2-Fluoro-5-nitrophenyl)-2-thiophenecarboxamide
CID 573756
N-(2-fluoro-5-nitrophenyl)-5-methylthiophene-2-carboxamide
CID 831931
N-(3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 847872
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 25266932
N-(3-nitrophenyl)-2-(2-thienyl)acetamide
CID 531789
5-methyl-N-(2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 25162451
4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2915839
N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]thiophene-2-carboxamide
CID 2949298
{4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl}(thiophen-2-yl)methanone
CID 2960766
N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]thiophene-2-carboxamide
CID 2966065

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (CID 2966315) is N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccs1.
What is the InChIKey of N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The InChIKey is HHCUYHFLHNSNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-15(14-4-3-9-22-14)16-12-10-11(18(20)21)5-6-13(12)17-7-1-2-8-17/h3-6,9-10H,1-2,7-8H2,(H,16,19).
What are the key properties of N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-2-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 2966315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).