N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C13H11ClN2O4S2 — CID 46261020

IUPACN-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClN2O4S2/c1-20-10-3-2-8(6-9(10)14)15-12(17)7-22-11-4-5-21-13(11)16(18)19/h2-6H,7H2,1H3,(H,15,17)
InChIKeyDMXLVUXTZXAJKX-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.05
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 46261020) has the molecular formula C13H11ClN2O4S2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID46261020
Molecular FormulaC13H11ClN2O4S2
Molecular Weight358.83 g/mol
Exact Mass357.98
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClN2O4S2/c1-20-10-3-2-8(6-9(10)14)15-12(17)7-22-11-4-5-21-13(11)16(18)19/h2-6H,7H2,1H3,(H,15,17)
InChIKeyDMXLVUXTZXAJKX-UHFFFAOYSA-N
XLogP4.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 46261020) is N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is COc1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is DMXLVUXTZXAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S2/c1-20-10-3-2-8(6-9(10)14)15-12(17)7-22-11-4-5-21-13(11)16(18)19/h2-6H,7H2,1H3,(H,15,17).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 358.83 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 46261020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).