(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one

C22H31ClN4OS — CID 93118226

About (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one

(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one (PubChem CID 93118226) has the molecular formula C22H31ClN4OS and a molecular weight of 435.04 g/mol. Its IUPAC name is (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
• PubChem CID: 93118226
• Molecular Formula: C22H31ClN4OS
• Molecular Weight: 435.04 g/mol
• Exact Mass: 434.19
• IUPAC Name: (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
• SMILES: CCCCc1nc(N2CCN(C(=O)[C@@H](C)Cl)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C22H31ClN4OS/c1-4-5-6-18-24-20(26-9-11-27(12-10-26)22(28)15(3)23)19-16-8-7-14(2)13-17(16)29-21(19)25-18/h14-15H,4-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: UZLILOAOKXPEHJ-HUUCEWRRSA-N
• XLogP: 4.43
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one?

The IUPAC name of (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one (CID 93118226) is (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one.

What is the SMILES notation for (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one?

The canonical SMILES for (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one is CCCCc1nc(N2CCN(C(=O)[C@@H](C)Cl)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one?

The InChIKey is UZLILOAOKXPEHJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H31ClN4OS/c1-4-5-6-18-24-20(26-9-11-27(12-10-26)22(28)15(3)23)19-16-8-7-14(2)13-17(16)29-21(19)25-18/h14-15H,4-13H2,1-3H3/t14-,15-/m1/s1.

What are the key properties of (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one?

(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 435.04 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 93118226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).