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

C22H31N3O4S — CID 93194619

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

[(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate (PubChem CID 93194619) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
• PubChem CID: 93194619
• Molecular Formula: C22H31N3O4S
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.20
• IUPAC Name: [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
• SMILES: C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(=O)CCC
• InChI: InChI=1S/C22H31N3O4S/c1-4-6-19(27)29-13-15(26)11-25(9-5-2)12-18-23-21(28)20-16-8-7-14(3)10-17(16)30-22(20)24-18/h5,14-15,26H,2,4,6-13H2,1,3H3,(H,23,24,28)/t14-,15+/m1/s1
• InChIKey: OXCITOQSJULHPL-CABCVRRESA-N
• XLogP: 2.80
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate (CID 93194619) is [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate is C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(=O)CCC.

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

The InChIKey is OXCITOQSJULHPL-CABCVRRESA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-4-6-19(27)29-13-15(26)11-25(9-5-2)12-18-23-21(28)20-16-8-7-14(3)10-17(16)30-22(20)24-18/h5,14-15,26H,2,4,6-13H2,1,3H3,(H,23,24,28)/t14-,15+/m1/s1.

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

[(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate has a molecular weight of 433.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate is sourced from PubChem (CID 93194619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).