N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide

C13H20N2O4S — CID 111697277

IUPACN-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCCC(CCO)CNC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H20N2O4S/c1-3-4-10(5-6-16)8-14-13(17)12-7-11(15(18)19)9(2)20-12/h7,10,16H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyZJMHGMZQUVPBAK-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 111697277) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID111697277
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCCC(CCO)CNC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H20N2O4S/c1-3-4-10(5-6-16)8-14-13(17)12-7-11(15(18)19)9(2)20-12/h7,10,16H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyZJMHGMZQUVPBAK-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
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'}

Analyze N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
N-[2-(2-hydroxyethyl)pentyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 103773039
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-[2-(2-hydroxyethyl)pentyl]-3,5-dimethylbenzamide
CID 103722617
N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 111697277) is N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide is CCCC(CCO)CNC(=O)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is ZJMHGMZQUVPBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-4-10(5-6-16)8-14-13(17)12-7-11(15(18)19)9(2)20-12/h7,10,16H,3-6,8H2,1-2H3,(H,14,17).
What are the key properties of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 111697277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).