N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide

C14H16FNO3S — CID 47178402

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1COCCO1
InChIInChI=1S/C14H16FNO3S/c15-9-1-2-13-10(7-9)11(3-6-20-13)16-14(17)12-8-18-4-5-19-12/h1-2,7,11-12H,3-6,8H2,(H,16,17)
InChIKeyNCNHIQZEYQICRQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.89
Rot. Bonds2

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide (PubChem CID 47178402) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
PubChem CID47178402
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1COCCO1
InChIInChI=1S/C14H16FNO3S/c15-9-1-2-13-10(7-9)11(3-6-20-13)16-14(17)12-8-18-4-5-19-12/h1-2,7,11-12H,3-6,8H2,(H,16,17)
InChIKeyNCNHIQZEYQICRQ-UHFFFAOYSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide (CID 47178402) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide is O=C(NC1CCSc2ccc(F)cc21)C1COCCO1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is NCNHIQZEYQICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-9-1-2-13-10(7-9)11(3-6-20-13)16-14(17)12-8-18-4-5-19-12/h1-2,7,11-12H,3-6,8H2,(H,16,17).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 47178402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).