[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate

C24H36N4O5S — CID 93182065

About [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate

[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate (PubChem CID 93182065) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
• PubChem CID: 93182065
• Molecular Formula: C24H36N4O5S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.24
• IUPAC Name: [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
• SMILES: CCCC(=O)OC[C@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C24H36N4O5S/c1-2-5-21(30)33-16-17(29)14-28(9-8-27-10-12-32-13-11-27)15-20-25-23(31)22-18-6-3-4-7-19(18)34-24(22)26-20/h17,29H,2-16H2,1H3,(H,25,26,31)/t17-/m1/s1
• InChIKey: QJJWWQSPGPQXRJ-QGZVFWFLSA-N
• XLogP: 1.70
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate (CID 93182065) is [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate is CCCC(=O)OC[C@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?

The InChIKey is QJJWWQSPGPQXRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-2-5-21(30)33-16-17(29)14-28(9-8-27-10-12-32-13-11-27)15-20-25-23(31)22-18-6-3-4-7-19(18)34-24(22)26-20/h17,29H,2-16H2,1H3,(H,25,26,31)/t17-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?

[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate has a molecular weight of 492.64 g/mol, XLogP of 1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate is sourced from PubChem (CID 93182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).