N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C16H14ClN3O4S — CID 55363367

IUPACN-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H14ClN3O4S/c17-11-6-5-10(9-13(11)20(23)24)18-15(21)12-3-1-7-19(12)16(22)14-4-2-8-25-14/h2,4-6,8-9,12H,1,3,7H2,(H,18,21)
InChIKeyNJROKOKXPXIYCZ-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.55
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55363367) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55363367
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C16H14ClN3O4S/c17-11-6-5-10(9-13(11)20(23)24)18-15(21)12-3-1-7-19(12)16(22)14-4-2-8-25-14/h2,4-6,8-9,12H,1,3,7H2,(H,18,21)
InChIKeyNJROKOKXPXIYCZ-UHFFFAOYSA-N
XLogP3.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.55
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-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224058
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49169879
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
(2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55939458
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55363367) is N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is NJROKOKXPXIYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c17-11-6-5-10(9-13(11)20(23)24)18-15(21)12-3-1-7-19(12)16(22)14-4-2-8-25-14/h2,4-6,8-9,12H,1,3,7H2,(H,18,21).
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 379.83 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).