N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C13H12N2O3S2 — CID 4232716

IUPACN-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccsc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C13H12N2O3S2/c16-12(14-8-10-4-2-1-3-5-10)9-20-11-6-7-19-13(11)15(17)18/h1-7H,8-9H2,(H,14,16)
InChIKeyVBRRPFZYLWXVKY-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.06
Rot. Bonds6

About N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 4232716) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID4232716
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC NameN-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESO=C(CSc1ccsc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C13H12N2O3S2/c16-12(14-8-10-4-2-1-3-5-10)9-20-11-6-7-19-13(11)15(17)18/h1-7H,8-9H2,(H,14,16)
InChIKeyVBRRPFZYLWXVKY-UHFFFAOYSA-N
XLogP3.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.06
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-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 4232716) is N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide is O=C(CSc1ccsc1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is VBRRPFZYLWXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-12(14-8-10-4-2-1-3-5-10)9-20-11-6-7-19-13(11)15(17)18/h1-7H,8-9H2,(H,14,16).
What are the key properties of N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 308.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 4232716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).