(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane

C92H97Cl2F4N9O11S4 — CID 159134248

IUPAC(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CCSCC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F.N[C@H](CO)c1cccc(Cl)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc([C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C24H22ClFN2O2S.C21H23FN2O3S.C21H23FN2O2S.C17H15FN2O3S.C8H10ClNO.CH4/c25-19-3-1-2-16(10-19)22(14-29)20-5-4-17(12-23(20)26)21-11-18(13-28-24(21)27)15-6-8-31(30)9-7-15;1-21(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;1-21(2,3)26-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-27-9-7-13;18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10;9-7-3-1-2-6(4-7)8(10)5-11;/h1-6,10-13,22,29H,7-9,14H2,(H2,27,28);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);1-3,7-9H,4-6H2,(H2,19,20)(H,21,22);1-4,8,11H,5,10H2;1H4/t22-,31+;28-;;24-;8-;/m10.01./s1
InChIKeyKHGXOZGHPITFMF-WIBQVJDBSA-N
MW1780.01 g/mol
LogP18.36
Rot. Bonds16

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane

(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane (PubChem CID 159134248) has the molecular formula C92H97Cl2F4N9O11S4 and a molecular weight of 1780.01 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane
PubChem CID159134248
Molecular FormulaC92H97Cl2F4N9O11S4
Molecular Weight1780.01 g/mol
Exact Mass1777.55
IUPAC Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CCSCC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F.N[C@H](CO)c1cccc(Cl)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc([C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C24H22ClFN2O2S.C21H23FN2O3S.C21H23FN2O2S.C17H15FN2O3S.C8H10ClNO.CH4/c25-19-3-1-2-16(10-19)22(14-29)20-5-4-17(12-23(20)26)21-11-18(13-28-24(21)27)15-6-8-31(30)9-7-15;1-21(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;1-21(2,3)26-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-27-9-7-13;18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10;9-7-3-1-2-6(4-7)8(10)5-11;/h1-6,10-13,22,29H,7-9,14H2,(H2,27,28);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);1-3,7-9H,4-6H2,(H2,19,20)(H,21,22);1-4,8,11H,5,10H2;1H4/t22-,31+;28-;;24-;8-;/m10.01./s1
InChIKeyKHGXOZGHPITFMF-WIBQVJDBSA-N
XLogP18.36
TPSA363.23 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.01
LogP ≤ 518.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-2-(3-chlorophenyl)ethanol;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;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(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;methane
CID 157352919
(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(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
CID 161555189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane?
The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane (CID 159134248) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane.
What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane?
The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane is C.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CCSCC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC[S@](=O)CC3)cnc2N)cc1F.N[C@H](CO)c1cccc(Cl)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc([C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane?
The InChIKey is KHGXOZGHPITFMF-WIBQVJDBSA-N. The full InChI is InChI=1S/C24H22ClFN2O2S.C21H23FN2O3S.C21H23FN2O2S.C17H15FN2O3S.C8H10ClNO.CH4/c25-19-3-1-2-16(10-19)22(14-29)20-5-4-17(12-23(20)26)21-11-18(13-28-24(21)27)15-6-8-31(30)9-7-15;1-21(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;1-21(2,3)26-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-27-9-7-13;18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10;9-7-3-1-2-6(4-7)8(10)5-11;/h1-6,10-13,22,29H,7-9,14H2,(H2,27,28);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);4-6,10-12H,7-9H2,1-3H3,(H2,23,24);1-3,7-9H,4-6H2,(H2,19,20)(H,21,22);1-4,8,11H,5,10H2;1H4/t22-,31+;28-;;24-;8-;/m10.01./s1.
What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane?
(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane has a molecular weight of 1780.01 g/mol, XLogP of 18.36, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;(2R)-2-[4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorophenyl]-2-(3-chlorophenyl)ethanol;tert-butyl 4-[2-amino-5-(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;methane is sourced from PubChem (CID 159134248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).