4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C28H35N5O3S2 — CID 2107172

About 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2107172) has the molecular formula C28H35N5O3S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
• PubChem CID: 2107172
• Molecular Formula: C28H35N5O3S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.22
• IUPAC Name: 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
• SMILES: C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)c23)C1
• InChI: InChI=1S/C28H35N5O3S2/c1-21-7-8-23-24(19-21)37-28-26(23)27(29-25(30-28)20-31-14-16-36-17-15-31)32-10-12-33(13-11-32)38(34,35)18-9-22-5-3-2-4-6-22/h2-6,9,18,21H,7-8,10-17,19-20H2,1H3/b18-9+/t21-/m0/s1
• InChIKey: MLMCSAJYGVJOPO-RXPRDNMRSA-N
• XLogP: 3.77
• TPSA: 78.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?

The IUPAC name of 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2107172) is 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

What is the SMILES notation for 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?

The canonical SMILES for 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)c23)C1.

What is the InChIKey of 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?

The InChIKey is MLMCSAJYGVJOPO-RXPRDNMRSA-N. The full InChI is InChI=1S/C28H35N5O3S2/c1-21-7-8-23-24(19-21)37-28-26(23)27(29-25(30-28)20-31-14-16-36-17-15-31)32-10-12-33(13-11-32)38(34,35)18-9-22-5-3-2-4-6-22/h2-6,9,18,21H,7-8,10-17,19-20H2,1H3/b18-9+/t21-/m0/s1.

What are the key properties of 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?

4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 553.75 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2107172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).