5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide

C12H10ClN3O3S — CID 112530264

IUPAC5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H10ClN3O3S/c13-11-9(16(18)19)7-10(20-11)12(17)15-6-4-8-3-1-2-5-14-8/h1-3,5,7H,4,6H2,(H,15,17)
InChIKeyJJOCGAHUBSDPAU-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.68
Rot. Bonds5

About 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide

5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide (PubChem CID 112530264) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
PubChem CID112530264
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H10ClN3O3S/c13-11-9(16(18)19)7-10(20-11)12(17)15-6-4-8-3-1-2-5-14-8/h1-3,5,7H,4,6H2,(H,15,17)
InChIKeyJJOCGAHUBSDPAU-UHFFFAOYSA-N
XLogP2.68
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.68
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

5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
CID 112529619
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 4626775
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67608679
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
5-amino-N-(2-pyridin-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 61095095
5-chloro-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 112527699
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide (CID 112530264) is 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide is O=C(NCCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide?
The InChIKey is JJOCGAHUBSDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-11-9(16(18)19)7-10(20-11)12(17)15-6-4-8-3-1-2-5-14-8/h1-3,5,7H,4,6H2,(H,15,17).
What are the key properties of 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide?
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 311.75 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 112530264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).