(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

C93H98Cl2F4N10O12S4 — CID 157352919

About (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

(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 (PubChem CID 157352919) has the molecular formula C93H98Cl2F4N10O12S4 and a molecular weight of 1823.03 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]-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.

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]-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
• PubChem CID: 157352919
• Molecular Formula: C93H98Cl2F4N10O12S4
• Molecular Weight: 1823.03 g/mol
• Exact Mass: 1820.56
• 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]-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
• SMILES: 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)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C25H23ClFN3O3S.C21H23FN2O3S.C21H23FN2O2S.C17H15FN2O3S.C8H10ClNO.CH4/c26-19-3-1-2-17(10-19)23(14-31)30-25(32)20-5-4-16(12-22(20)27)21-11-18(13-29-24(21)28)15-6-8-34(33)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;/h1-6,10-13,23,31H,7-9,14H2,(H2,28,29)(H,30,32);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/t23-,34+;28-;;24-;8-;/m10.01./s1
• InChIKey: BHSZLJJROYDYIF-QVPQJCGBSA-N
• XLogP: 17.70
• TPSA: 392.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1823.03
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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]-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?

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]-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) is (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.

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]-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?

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]-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 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)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2=CC[S@](=O)CC2)cc1-c1ccc(C(=O)O)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]-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?

The InChIKey is BHSZLJJROYDYIF-QVPQJCGBSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S.C21H23FN2O3S.C21H23FN2O2S.C17H15FN2O3S.C8H10ClNO.CH4/c26-19-3-1-2-17(10-19)23(14-31)30-25(32)20-5-4-16(12-22(20)27)21-11-18(13-29-24(21)28)15-6-8-34(33)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;/h1-6,10-13,23,31H,7-9,14H2,(H2,28,29)(H,30,32);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/t23-,34+;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]-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?

(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 has a molecular weight of 1823.03 g/mol, XLogP of 17.70, 17 rotatable bonds, 9 hydrogen bond donors, and 21 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]-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 is sourced from PubChem (CID 157352919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).