(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C18H20FNO3S — CID 99856215

IUPAC(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOc1ccccc1CN[C@@H]1CCS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C18H20FNO3S/c1-2-23-17-9-4-3-6-13(17)12-20-16-10-11-24(21,22)18-14(16)7-5-8-15(18)19/h3-9,16,20H,2,10-12H2,1H3/t16-/m1/s1
InChIKeyLCSNKTWMLNQNOE-MRXNPFEDSA-N
MW349.43 g/mol
LogP3.23
Rot. Bonds5

About (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 99856215) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID99856215
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOc1ccccc1CN[C@@H]1CCS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C18H20FNO3S/c1-2-23-17-9-4-3-6-13(17)12-20-16-10-11-24(21,22)18-14(16)7-5-8-15(18)19/h3-9,16,20H,2,10-12H2,1H3/t16-/m1/s1
InChIKeyLCSNKTWMLNQNOE-MRXNPFEDSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[(2-ethoxyphenyl)methyl]cyclohexanamine;hydrochloride
CID 6460007
4-fluoro-N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 78978105
N-[(2-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208241
N-[(2-ethoxyphenyl)methyl]-2,6-difluoroaniline
CID 28879073
N-[(2-ethoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861979
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496
(1S)-N-[(2,3-dimethoxyphenyl)methyl]-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 95588885
2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]-6-ethoxyphenol
CID 63378670
N-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104791593

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 99856215) is (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCOc1ccccc1CN[C@@H]1CCS(=O)(=O)c2c(F)cccc21.
What is the InChIKey of (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LCSNKTWMLNQNOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-2-23-17-9-4-3-6-13(17)12-20-16-10-11-24(21,22)18-14(16)7-5-8-15(18)19/h3-9,16,20H,2,10-12H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 349.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 99856215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).