(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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one

C42H41N7O6S2 — CID 158853486

IUPAC(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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.O=C1O[C@H]2C[C@@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H22N4O4S.C20H19N3O2S/c27-15-8-13(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/h1,6-9,16,18,27H,2-5,10-12H2;2-6,11-12H,1,7-10,13H2/t16-,18-;/m0./s1
InChIKeyIZTFBBIRPQTHEH-AKXYIILFSA-N
MW803.97 g/mol
LogP5.89
Rot. Bonds9

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;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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one (PubChem CID 158853486) has the molecular formula C42H41N7O6S2 and a molecular weight of 803.97 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;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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
PubChem CID158853486
Molecular FormulaC42H41N7O6S2
Molecular Weight803.97 g/mol
Exact Mass803.26
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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.O=C1O[C@H]2C[C@@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H22N4O4S.C20H19N3O2S/c27-15-8-13(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/h1,6-9,16,18,27H,2-5,10-12H2;2-6,11-12H,1,7-10,13H2/t16-,18-;/m0./s1
InChIKeyIZTFBBIRPQTHEH-AKXYIILFSA-N
XLogP5.89
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one with MolForge

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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;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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one (CID 158853486) 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;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;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;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=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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one?
The InChIKey is IZTFBBIRPQTHEH-AKXYIILFSA-N. The full InChI is InChI=1S/C22H22N4O4S.C20H19N3O2S/c27-15-8-13(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/h1,6-9,16,18,27H,2-5,10-12H2;2-6,11-12H,1,7-10,13H2/t16-,18-;/m0./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;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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one has a molecular weight of 803.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 15 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;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one is sourced from PubChem (CID 158853486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).