(7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H19BrN2OS2 — CID 2470793

About (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2470793) has the molecular formula C19H19BrN2OS2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 2470793
• Molecular Formula: C19H19BrN2OS2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 434.01
• IUPAC Name: (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: C[C@H]1CCc2c(sc3ncnc(SCCOc4cccc(Br)c4)c23)C1
• InChI: InChI=1S/C19H19BrN2OS2/c1-12-5-6-15-16(9-12)25-19-17(15)18(21-11-22-19)24-8-7-23-14-4-2-3-13(20)10-14/h2-4,10-12H,5-9H2,1H3/t12-/m0/s1
• InChIKey: WSSFUYJBYCCGLL-LBPRGKRZSA-N
• XLogP: 5.75
• TPSA: 35.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2470793) is (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2c(sc3ncnc(SCCOc4cccc(Br)c4)c23)C1.

What is the InChIKey of (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is WSSFUYJBYCCGLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19BrN2OS2/c1-12-5-6-15-16(9-12)25-19-17(15)18(21-11-22-19)24-8-7-23-14-4-2-3-13(20)10-14/h2-4,10-12H,5-9H2,1H3/t12-/m0/s1.

What are the key properties of (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

(7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 435.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[2-(3-bromophenoxy)ethylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2470793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).