tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine

C92H119BBrCl3FN13O17S4 — CID 165027326

About tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine

tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine (PubChem CID 165027326) has the molecular formula C92H119BBrCl3FN13O17S4 and a molecular weight of 2023.38 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine
• PubChem CID: 165027326
• Molecular Formula: C92H119BBrCl3FN13O17S4
• Molecular Weight: 2023.38 g/mol
• Exact Mass: 2019.61
• IUPAC Name: tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine
• SMILES: CC(C(=O)OC(C)(C)C)N1CCc2sc(B3OC(C)(C)C(C)(C)O3)cc2C1=O.CC(C(=O)OC(C)(C)C)N1CCc2sc(Br)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1.Cc1cnc(Cl)nc1-c1cc2c(s1)CCN(C(C)C(=O)OC(C)(C)C)C2=O.Cc1cnc(Cl)nc1Cl.NC1CCOCC1
• InChI: InChI=1S/C29H34FN5O5S.C20H30BNO5S.C19H22ClN3O3S.C14H18BrNO3S.C5H4Cl2N2.C5H11NO/c1-16-14-31-29(32-20-5-8-40-9-6-20)34-26(16)25-13-22-24(41-25)4-7-35(28(22)38)17(2)27(37)33-23(15-36)18-10-19(30)12-21(11-18)39-3;1-12(17(24)25-18(2,3)4)22-10-9-14-13(16(22)23)11-15(28-14)21-26-19(5,6)20(7,8)27-21;1-10-9-21-18(20)22-15(10)14-8-12-13(27-14)6-7-23(16(12)24)11(2)17(25)26-19(3,4)5;1-8(13(18)19-14(2,3)4)16-6-5-10-9(12(16)17)7-11(15)20-10;1-3-2-8-5(7)9-4(3)6;6-5-1-3-7-4-2-5/h10-14,17,20,23,36H,4-9,15H2,1-3H3,(H,33,37)(H,31,32,34);11-12H,9-10H2,1-8H3;8-9,11H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;2H,1H3;5H,1-4,6H2/t17-,23-;;;;;/m1...../s1
• InChIKey: MCEAFVVRKHNSLI-VCPOQMLQSA-N
• XLogP: 15.61
• TPSA: 371.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.38
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine?

The IUPAC name of tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine (CID 165027326) is tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine.

What is the SMILES notation for tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine?

The canonical SMILES for tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine is CC(C(=O)OC(C)(C)C)N1CCc2sc(B3OC(C)(C)C(C)(C)O3)cc2C1=O.CC(C(=O)OC(C)(C)C)N1CCc2sc(Br)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1.Cc1cnc(Cl)nc1-c1cc2c(s1)CCN(C(C)C(=O)OC(C)(C)C)C2=O.Cc1cnc(Cl)nc1Cl.NC1CCOCC1.

What is the InChIKey of tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine?

The InChIKey is MCEAFVVRKHNSLI-VCPOQMLQSA-N. The full InChI is InChI=1S/C29H34FN5O5S.C20H30BNO5S.C19H22ClN3O3S.C14H18BrNO3S.C5H4Cl2N2.C5H11NO/c1-16-14-31-29(32-20-5-8-40-9-6-20)34-26(16)25-13-22-24(41-25)4-7-35(28(22)38)17(2)27(37)33-23(15-36)18-10-19(30)12-21(11-18)39-3;1-12(17(24)25-18(2,3)4)22-10-9-14-13(16(22)23)11-15(28-14)21-26-19(5,6)20(7,8)27-21;1-10-9-21-18(20)22-15(10)14-8-12-13(27-14)6-7-23(16(12)24)11(2)17(25)26-19(3,4)5;1-8(13(18)19-14(2,3)4)16-6-5-10-9(12(16)17)7-11(15)20-10;1-3-2-8-5(7)9-4(3)6;6-5-1-3-7-4-2-5/h10-14,17,20,23,36H,4-9,15H2,1-3H3,(H,33,37)(H,31,32,34);11-12H,9-10H2,1-8H3;8-9,11H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;2H,1H3;5H,1-4,6H2/t17-,23-;;;;;/m1...../s1.

What are the key properties of tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine?

tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine has a molecular weight of 2023.38 g/mol, XLogP of 15.61, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-bromo-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl)propanoate;tert-butyl 2-[2-(2-chloro-5-methylpyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[4-oxo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;2,4-dichloro-5-methylpyrimidine;(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[2-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide;oxan-4-amine is sourced from PubChem (CID 165027326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).