N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide

C16H17FN2O4S — CID 32645860

IUPACN-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O4S/c1-11-14(19(21)22)10-15(24-11)16(20)18-8-2-3-9-23-13-6-4-12(17)5-7-13/h4-7,10H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyGNWJKVWVZQPALK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.69
Rot. Bonds8

About N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 32645860) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID32645860
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCCCOc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O4S/c1-11-14(19(21)22)10-15(24-11)16(20)18-8-2-3-9-23-13-6-4-12(17)5-7-13/h4-7,10H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyGNWJKVWVZQPALK-UHFFFAOYSA-N
XLogP3.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-[4-(4-fluorophenoxy)butyl]-2,5-dimethylthiophene-3-carboxamide
CID 32644414
4-ethyl-N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37363004
N'-(4-ethoxybenzoyl)-5-methyl-4-nitrothiophene-2-carbohydrazide
CID 46586432
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55799501
N-[4-(4-fluorophenoxy)butyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 32644150

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 32645860) is N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCCCCOc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is GNWJKVWVZQPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-11-14(19(21)22)10-15(24-11)16(20)18-8-2-3-9-23-13-6-4-12(17)5-7-13/h4-7,10H,2-3,8-9H2,1H3,(H,18,20).
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 32645860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).