N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide

C14H13FN2O3S2 — CID 26635696

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H13FN2O3S2/c15-10-2-4-11(5-3-10)21-9-1-8-16-14(18)12-6-7-13(22-12)17(19)20/h2-7H,1,8-9H2,(H,16,18)
InChIKeyHKCGAMLXMZXHBX-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.71
Rot. Bonds7

About N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide (PubChem CID 26635696) has the molecular formula C14H13FN2O3S2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide
PubChem CID26635696
Molecular FormulaC14H13FN2O3S2
Molecular Weight340.40 g/mol
Exact Mass340.04
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H13FN2O3S2/c15-10-2-4-11(5-3-10)21-9-1-8-16-14(18)12-6-7-13(22-12)17(19)20/h2-7H,1,8-9H2,(H,16,18)
InChIKeyHKCGAMLXMZXHBX-UHFFFAOYSA-N
XLogP3.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide (CID 26635696) is N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide is O=C(NCCCSc1ccc(F)cc1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is HKCGAMLXMZXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S2/c15-10-2-4-11(5-3-10)21-9-1-8-16-14(18)12-6-7-13(22-12)17(19)20/h2-7H,1,8-9H2,(H,16,18).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 26635696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).