(2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

C81H89Cl6N15O13S3 — CID 165021630

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

(2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 165021630) has the molecular formula C81H89Cl6N15O13S3 and a molecular weight of 1789.61 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
• PubChem CID: 165021630
• Molecular Formula: C81H89Cl6N15O13S3
• Molecular Weight: 1789.61 g/mol
• Exact Mass: 1785.41
• IUPAC Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
• SMILES: CC(C(=O)O)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.N[C@H](CO)c1cccc(Cl)c1
• InChI: InChI=1S/2C27H29Cl2N5O4S.C19H21ClN4O4S.C8H10ClNO/c2*1-15(25(36)32-21(14-35)16-3-2-4-17(28)11-16)34-8-5-22-19(26(34)37)12-23(39-22)24-20(29)13-30-27(33-24)31-18-6-9-38-10-7-18;1-10(18(26)27)24-5-2-14-12(17(24)25)8-15(29-14)16-13(20)9-21-19(23-16)22-11-3-6-28-7-4-11;9-7-3-1-2-6(4-7)8(10)5-11/h2*2-4,11-13,15,18,21,35H,5-10,14H2,1H3,(H,32,36)(H,30,31,33);8-11H,2-7H2,1H3,(H,26,27)(H,21,22,23);1-4,8,11H,5,10H2/t15-,21+;15-,21-;;8-/m01.1/s1
• InChIKey: LGAPNYLUFSWCOG-CPFMOXDLSA-N
• XLogP: 12.93
• TPSA: 384.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.61
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (CID 165021630) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is CC(C(=O)O)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.N[C@H](CO)c1cccc(Cl)c1.

What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The InChIKey is LGAPNYLUFSWCOG-CPFMOXDLSA-N. The full InChI is InChI=1S/2C27H29Cl2N5O4S.C19H21ClN4O4S.C8H10ClNO/c2*1-15(25(36)32-21(14-35)16-3-2-4-17(28)11-16)34-8-5-22-19(26(34)37)12-23(39-22)24-20(29)13-30-27(33-24)31-18-6-9-38-10-7-18;1-10(18(26)27)24-5-2-14-12(17(24)25)8-15(29-14)16-13(20)9-21-19(23-16)22-11-3-6-28-7-4-11;9-7-3-1-2-6(4-7)8(10)5-11/h2*2-4,11-13,15,18,21,35H,5-10,14H2,1H3,(H,32,36)(H,30,31,33);8-11H,2-7H2,1H3,(H,26,27)(H,21,22,23);1-4,8,11H,5,10H2/t15-,21+;15-,21-;;8-/m01.1/s1.

What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

(2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 1789.61 g/mol, XLogP of 12.93, 23 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 165021630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).