7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H40N2O2S2 — CID 18849270

About 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18849270) has the molecular formula C29H40N2O2S2 and a molecular weight of 512.79 g/mol. Its IUPAC name is 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 18849270
• Molecular Formula: C29H40N2O2S2
• Molecular Weight: 512.79 g/mol
• Exact Mass: 512.25
• IUPAC Name: 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C29H40N2O2S2/c1-6-7-8-9-10-11-18-34-28-30-26-25(23-17-12-20(29(2,3)4)19-24(23)35-26)27(32)31(28)21-13-15-22(33-5)16-14-21/h13-16,20H,6-12,17-19H2,1-5H3
• InChIKey: DSICSYPDFJSAEW-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 44.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.79
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18849270) is 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC(C(C)(C)C)C3.

What is the InChIKey of 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is DSICSYPDFJSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2S2/c1-6-7-8-9-10-11-18-34-28-30-26-25(23-17-12-20(29(2,3)4)19-24(23)35-26)27(32)31(28)21-13-15-22(33-5)16-14-21/h13-16,20H,6-12,17-19H2,1-5H3.

What are the key properties of 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 512.79 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18849270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).