tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate

C21H23FN2O3S — CID 118054611

IUPACtert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F
InChIInChI=1S/C21H23FN2O3S/c1-21(2,3)27-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-28(26)9-7-13/h4-6,10-12H,7-9H2,1-3H3,(H2,23,24)/t28-/m0/s1
InChIKeyYLHJKVJPJRISJE-NDEPHWFRSA-N
MW402.49 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate

tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate (PubChem CID 118054611) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate
PubChem CID118054611
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F
InChIInChI=1S/C21H23FN2O3S/c1-21(2,3)27-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-28(26)9-7-13/h4-6,10-12H,7-9H2,1-3H3,(H2,23,24)/t28-/m0/s1
InChIKeyYLHJKVJPJRISJE-NDEPHWFRSA-N
XLogP3.96
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 137444544
tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 172693597
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045554
4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid
CID 118046789
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid
CID 118054612
tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate
CID 118056024
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane
CID 158229054
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate (CID 118054611) is tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate?
The InChIKey is YLHJKVJPJRISJE-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-21(2,3)27-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-28(26)9-7-13/h4-6,10-12H,7-9H2,1-3H3,(H2,23,24)/t28-/m0/s1.
What are the key properties of tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate?
tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate has a molecular weight of 402.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 118054611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).