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

C21H29ClN4OS — CID 93117936

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

1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone (PubChem CID 93117936) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
• PubChem CID: 93117936
• Molecular Formula: C21H29ClN4OS
• Molecular Weight: 421.01 g/mol
• Exact Mass: 420.18
• IUPAC Name: 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
• SMILES: CC[C@@H](C)c1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C21H29ClN4OS/c1-4-14(3)19-23-20(26-9-7-25(8-10-26)17(27)12-22)18-15-6-5-13(2)11-16(15)28-21(18)24-19/h13-14H,4-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: DSBJOSYDRHGIKK-ZIAGYGMSSA-N
• XLogP: 4.22
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.01
LogP ≤ 5	4.22
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 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone?

The IUPAC name of 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone (CID 93117936) is 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone.

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

The canonical SMILES for 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone is CC[C@@H](C)c1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

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

The InChIKey is DSBJOSYDRHGIKK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-4-14(3)19-23-20(26-9-7-25(8-10-26)17(27)12-22)18-15-6-5-13(2)11-16(15)28-21(18)24-19/h13-14H,4-12H2,1-3H3/t13-,14-/m1/s1.

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

1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone has a molecular weight of 421.01 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 93117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).