N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide

C19H16FNO3S — CID 8743684

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCSCc1ccccc1F)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H16FNO3S/c20-16-7-3-1-6-14(16)12-25-10-9-21-18(22)15-11-13-5-2-4-8-17(13)24-19(15)23/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyPPXCUSMZAFFTDJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.60
Rot. Bonds6

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 8743684) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID8743684
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCSCc1ccccc1F)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H16FNO3S/c20-16-7-3-1-6-14(16)12-25-10-9-21-18(22)15-11-13-5-2-4-8-17(13)24-19(15)23/h1-8,11H,9-10,12H2,(H,21,22)
InChIKeyPPXCUSMZAFFTDJ-UHFFFAOYSA-N
XLogP3.60
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 17396497
N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 90866689
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
2,4-difluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46690552
N'-[2-(2-fluorophenyl)sulfanylacetyl]-2-oxochromene-3-carbohydrazide
CID 7969966
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide (CID 8743684) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide is O=C(NCCSCc1ccccc1F)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is PPXCUSMZAFFTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3S/c20-16-7-3-1-6-14(16)12-25-10-9-21-18(22)15-11-13-5-2-4-8-17(13)24-19(15)23/h1-8,11H,9-10,12H2,(H,21,22).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 8743684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).