N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide

C20H16FN3OS2 — CID 6620935

IUPACN-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H16FN3OS2/c1-13(25)23-8-10-27-20-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-20)19-3-2-9-26-19/h2-7,9,11H,8,10H2,1H3,(H,23,25)
InChIKeyNFODERKNIJTFSD-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.72
Rot. Bonds6

About N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide

N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide (PubChem CID 6620935) has the molecular formula C20H16FN3OS2 and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide
PubChem CID6620935
Molecular FormulaC20H16FN3OS2
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC NameN-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H16FN3OS2/c1-13(25)23-8-10-27-20-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-20)19-3-2-9-26-19/h2-7,9,11H,8,10H2,1H3,(H,23,25)
InChIKeyNFODERKNIJTFSD-UHFFFAOYSA-N
XLogP4.72
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide (CID 6620935) is N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide is CC(=O)NCCSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide?
The InChIKey is NFODERKNIJTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS2/c1-13(25)23-8-10-27-20-17(12-22)16(14-4-6-15(21)7-5-14)11-18(24-20)19-3-2-9-26-19/h2-7,9,11H,8,10H2,1H3,(H,23,25).
What are the key properties of N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide?
N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 6620935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).