(1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one

C96H99N21O14S4 — CID 159338946

About (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one

(1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one (PubChem CID 159338946) has the molecular formula C96H99N21O14S4 and a molecular weight of 1899.25 g/mol. Its IUPAC name is (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
• PubChem CID: 159338946
• Molecular Formula: C96H99N21O14S4
• Molecular Weight: 1899.25 g/mol
• Exact Mass: 1897.66
• IUPAC Name: (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.O=C1CC[C@@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)O1.O=C1CC[C@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)O1.O=C1O[C@H]2C[C@@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
• InChI: InChI=1S/2C27H29N7O4S.C22H22N4O4S.C20H19N3O2S/c2*35-23-5-4-22(38-23)27(36)34-8-6-32(7-9-34)16-17-14-21-24(39-17)26(33-10-12-37-13-11-33)30-25(29-21)18-2-1-3-20-19(18)15-28-31-20;27-15-8-13(11-26-12-16-10-18(26)22(28)30-16)7-14(9-15)20-23-17-1-6-31-19(17)21(24-20)25-2-4-29-5-3-25;1-2-16(24)13-14-4-3-5-15(12-14)19-21-17-6-11-26-18(17)20(22-19)23-7-9-25-10-8-23/h2*1-3,14-15,22H,4-13,16H2,(H,28,31);1,6-9,16,18,27H,2-5,10-12H2;2-6,11-12H,1,7-10,13H2/t2*22-;16-,18-;/m100./s1
• InChIKey: LFWXPERNUMNYAZ-OXGHCGEUSA-N
• XLogP: 10.73
• TPSA: 376.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.25
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one?

The IUPAC name of (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one (CID 159338946) is (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one.

What is the SMILES notation for (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one?

The canonical SMILES for (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.O=C1CC[C@@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)O1.O=C1CC[C@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)O1.O=C1O[C@H]2C[C@@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2.

What is the InChIKey of (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one?

The InChIKey is LFWXPERNUMNYAZ-OXGHCGEUSA-N. The full InChI is InChI=1S/2C27H29N7O4S.C22H22N4O4S.C20H19N3O2S/c2*35-23-5-4-22(38-23)27(36)34-8-6-32(7-9-34)16-17-14-21-24(39-17)26(33-10-12-37-13-11-33)30-25(29-21)18-2-1-3-20-19(18)15-28-31-20;27-15-8-13(11-26-12-16-10-18(26)22(28)30-16)7-14(9-15)20-23-17-1-6-31-19(17)21(24-20)25-2-4-29-5-3-25;1-2-16(24)13-14-4-3-5-15(12-14)19-21-17-6-11-26-18(17)20(22-19)23-7-9-25-10-8-23/h2*1-3,14-15,22H,4-13,16H2,(H,28,31);1,6-9,16,18,27H,2-5,10-12H2;2-6,11-12H,1,7-10,13H2/t2*22-;16-,18-;/m100./s1.

What are the key properties of (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one?

(1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one has a molecular weight of 1899.25 g/mol, XLogP of 10.73, 19 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;(5S)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;(5R)-5-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]oxolan-2-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one is sourced from PubChem (CID 159338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).