N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C14H13ClN2O3S2 — CID 11957259

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3S2/c15-11-3-1-10(2-4-11)5-7-16-13(18)9-22-12-6-8-21-14(12)17(19)20/h1-4,6,8H,5,7,9H2,(H,16,18)
InChIKeyQXBZSKLLILUEGR-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.76
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 11957259) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID11957259
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3S2/c15-11-3-1-10(2-4-11)5-7-16-13(18)9-22-12-6-8-21-14(12)17(19)20/h1-4,6,8H,5,7,9H2,(H,16,18)
InChIKeyQXBZSKLLILUEGR-UHFFFAOYSA-N
XLogP3.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 11957259) is N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is QXBZSKLLILUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S2/c15-11-3-1-10(2-4-11)5-7-16-13(18)9-22-12-6-8-21-14(12)17(19)20/h1-4,6,8H,5,7,9H2,(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 356.86 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 11957259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).