(2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane

C74H91Cl5N14O13S4 — CID 165102131

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane

(2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane (PubChem CID 165102131) has the molecular formula C74H91Cl5N14O13S4 and a molecular weight of 1690.16 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane.

Molecular Properties

• Compound Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane
• PubChem CID: 165102131
• Molecular Formula: C74H91Cl5N14O13S4
• Molecular Weight: 1690.16 g/mol
• Exact Mass: 1686.42
• IUPAC Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane
• SMILES: CC(C)(C)OC(=O)CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.N[C@H](CO)c1cccc(Cl)c1.O=C(CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1cccc(Cl)c1.O=C(O)CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.S.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H27Cl2N5O4S.C22H27ClN4O4S.C18H19ClN4O4S.C8H10ClNO.H2S.3H2/c27-16-3-1-2-15(10-16)20(14-34)31-23(35)13-33-7-4-21-18(25(33)36)11-22(38-21)24-19(28)12-29-26(32-24)30-17-5-8-37-9-6-17;1-22(2,3)31-18(28)12-27-7-4-16-14(20(27)29)10-17(32-16)19-15(23)11-24-21(26-19)25-13-5-8-30-9-6-13;19-12-8-20-18(21-10-2-5-27-6-3-10)22-16(12)14-7-11-13(28-14)1-4-23(17(11)26)9-15(24)25;9-7-3-1-2-6(4-7)8(10)5-11;;;;/h1-3,10-12,17,20,34H,4-9,13-14H2,(H,31,35)(H,29,30,32);10-11,13H,4-9,12H2,1-3H3,(H,24,25,26);7-8,10H,1-6,9H2,(H,24,25)(H,20,21,22);1-4,8,11H,5,10H2;1H2;3*1H/t20-;;;8-;;;;/m1..1..../s1
• InChIKey: YMWOHBGKMUQEEX-LOSIETCFSA-N
• XLogP: 12.46
• TPSA: 361.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1690.16
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane?

The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane (CID 165102131) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane.

What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane?

The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane is CC(C)(C)OC(=O)CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.N[C@H](CO)c1cccc(Cl)c1.O=C(CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1cccc(Cl)c1.O=C(O)CN1CCc2sc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.S.[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane?

The InChIKey is YMWOHBGKMUQEEX-LOSIETCFSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S.C22H27ClN4O4S.C18H19ClN4O4S.C8H10ClNO.H2S.3H2/c27-16-3-1-2-15(10-16)20(14-34)31-23(35)13-33-7-4-21-18(25(33)36)11-22(38-21)24-19(28)12-29-26(32-24)30-17-5-8-37-9-6-17;1-22(2,3)31-18(28)12-27-7-4-16-14(20(27)29)10-17(32-16)19-15(23)11-24-21(26-19)25-13-5-8-30-9-6-13;19-12-8-20-18(21-10-2-5-27-6-3-10)22-16(12)14-7-11-13(28-14)1-4-23(17(11)26)9-15(24)25;9-7-3-1-2-6(4-7)8(10)5-11;;;;/h1-3,10-12,17,20,34H,4-9,13-14H2,(H,31,35)(H,29,30,32);10-11,13H,4-9,12H2,1-3H3,(H,24,25,26);7-8,10H,1-6,9H2,(H,24,25)(H,20,21,22);1-4,8,11H,5,10H2;1H2;3*1H/t20-;;;8-;;;;/m1..1..../s1.

What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane?

(2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane has a molecular weight of 1690.16 g/mol, XLogP of 12.46, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]acetic acid;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]acetamide;molecular hydrogen;sulfane is sourced from PubChem (CID 165102131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).