2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate

C13H12N2O4S2 — CID 174559594

IUPAC2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate
SMILESNc1ccc(Sc2sc(CCOC=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S2/c14-9-1-3-10(4-2-9)20-13-12(15(17)18)7-11(21-13)5-6-19-8-16/h1-4,7-8H,5-6,14H2
InChIKeyUDXKNDKFRVDQFT-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.11
Rot. Bonds7

About 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate

2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate (PubChem CID 174559594) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate
PubChem CID174559594
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate
SMILESNc1ccc(Sc2sc(CCOC=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S2/c14-9-1-3-10(4-2-9)20-13-12(15(17)18)7-11(21-13)5-6-19-8-16/h1-4,7-8H,5-6,14H2
InChIKeyUDXKNDKFRVDQFT-UHFFFAOYSA-N
XLogP3.11
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate?
The IUPAC name of 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate (CID 174559594) is 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate.
What is the SMILES notation for 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate?
The canonical SMILES for 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate is Nc1ccc(Sc2sc(CCOC=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate?
The InChIKey is UDXKNDKFRVDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c14-9-1-3-10(4-2-9)20-13-12(15(17)18)7-11(21-13)5-6-19-8-16/h1-4,7-8H,5-6,14H2.
What are the key properties of 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate?
2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate has a molecular weight of 324.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate is sourced from PubChem (CID 174559594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).