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

C18H16FNO3S — CID 42883991

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1COc2ccccc2O1
InChIInChI=1S/C18H16FNO3S/c19-11-5-6-17-12(9-11)13(7-8-24-17)20-18(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-6,9,13,16H,7-8,10H2,(H,20,21)
InChIKeyNEWMTWOKMLDTLY-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.32
Rot. Bonds2

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

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42883991) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42883991
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1COc2ccccc2O1
InChIInChI=1S/C18H16FNO3S/c19-11-5-6-17-12(9-11)13(7-8-24-17)20-18(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-6,9,13,16H,7-8,10H2,(H,20,21)
InChIKeyNEWMTWOKMLDTLY-UHFFFAOYSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
CID 47178402
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71898533
(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 97017102
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60940880
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24529668
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119274638
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42883991) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCSc2ccc(F)cc21)C1COc2ccccc2O1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NEWMTWOKMLDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c19-11-5-6-17-12(9-11)13(7-8-24-17)20-18(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-6,9,13,16H,7-8,10H2,(H,20,21).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.32, 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)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).