butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate

C25H31N3O4S — CID 91128980

About butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate

butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate (PubChem CID 91128980) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate.

Molecular Properties

• Compound Name: butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate
• PubChem CID: 91128980
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate
• SMILES: CCCCOC(=O)COCc1nc(NCc2ccc(OC)cc2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C25H31N3O4S/c1-3-4-13-32-22(29)16-31-15-21-27-24(26-14-17-9-11-18(30-2)12-10-17)23-19-7-5-6-8-20(19)33-25(23)28-21/h9-12H,3-8,13-16H2,1-2H3,(H,26,27,28)
• InChIKey: KIEUESOZXXMTLT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate?

The IUPAC name of butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate (CID 91128980) is butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate.

What is the SMILES notation for butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate?

The canonical SMILES for butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate is CCCCOC(=O)COCc1nc(NCc2ccc(OC)cc2)c2c3c(sc2n1)CCCC3.

What is the InChIKey of butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate?

The InChIKey is KIEUESOZXXMTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-4-13-32-22(29)16-31-15-21-27-24(26-14-17-9-11-18(30-2)12-10-17)23-19-7-5-6-8-20(19)33-25(23)28-21/h9-12H,3-8,13-16H2,1-2H3,(H,26,27,28).

What are the key properties of butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate?

butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate has a molecular weight of 469.61 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[4-[(4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetate is sourced from PubChem (CID 91128980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).