2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

C13H10ClFN2O3S2 — CID 8623522

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(CSCc1ccc(Cl)s1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClFN2O3S2/c14-12-4-2-9(22-12)6-21-7-13(18)16-8-1-3-10(15)11(5-8)17(19)20/h1-5H,6-7H2,(H,16,18)
InChIKeyJINUUOKUTBMEBL-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.32
Rot. Bonds6

About 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 8623522) has the molecular formula C13H10ClFN2O3S2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID8623522
Molecular FormulaC13H10ClFN2O3S2
Molecular Weight360.82 g/mol
Exact Mass359.98
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(CSCc1ccc(Cl)s1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClFN2O3S2/c14-12-4-2-9(22-12)6-21-7-13(18)16-8-1-3-10(15)11(5-8)17(19)20/h1-5H,6-7H2,(H,16,18)
InChIKeyJINUUOKUTBMEBL-UHFFFAOYSA-N
XLogP4.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.32
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 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 8623522) is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is O=C(CSCc1ccc(Cl)s1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is JINUUOKUTBMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S2/c14-12-4-2-9(22-12)6-21-7-13(18)16-8-1-3-10(15)11(5-8)17(19)20/h1-5H,6-7H2,(H,16,18).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 360.82 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 8623522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).