2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide

C12H18N2O4S2 — CID 46260511

IUPAC2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S2/c1-9(2)18-6-3-5-13-11(15)8-20-10-4-7-19-12(10)14(16)17/h4,7,9H,3,5-6,8H2,1-2H3,(H,13,15)
InChIKeyVWKRMEZFYFUDQW-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.68
Rot. Bonds9

About 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide

2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 46260511) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID46260511
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S2/c1-9(2)18-6-3-5-13-11(15)8-20-10-4-7-19-12(10)14(16)17/h4,7,9H,3,5-6,8H2,1-2H3,(H,13,15)
InChIKeyVWKRMEZFYFUDQW-UHFFFAOYSA-N
XLogP2.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide (CID 46260511) is 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CSc1ccsc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is VWKRMEZFYFUDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9(2)18-6-3-5-13-11(15)8-20-10-4-7-19-12(10)14(16)17/h4,7,9H,3,5-6,8H2,1-2H3,(H,13,15).
What are the key properties of 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 318.42 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 46260511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).