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

C14H14N2O3S2 — CID 12005040

IUPACN-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S2/c1-2-10-5-3-4-6-11(10)15-13(17)9-21-12-7-8-20-14(12)16(18)19/h3-8H,2,9H2,1H3,(H,15,17)
InChIKeyCMNDOJNUWXQITI-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.95
Rot. Bonds6

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

N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 12005040) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID12005040
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S2/c1-2-10-5-3-4-6-11(10)15-13(17)9-21-12-7-8-20-14(12)16(18)19/h3-8H,2,9H2,1H3,(H,15,17)
InChIKeyCMNDOJNUWXQITI-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.95
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-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 12005040) is N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is CMNDOJNUWXQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-10-5-3-4-6-11(10)15-13(17)9-21-12-7-8-20-14(12)16(18)19/h3-8H,2,9H2,1H3,(H,15,17).
What are the key properties of N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 322.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 12005040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).