2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C27H31N3O4S2 — CID 46369472

About 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46369472) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 46369472
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: CCOC(CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O)OCC
• InChI: InChI=1S/C27H31N3O4S2/c1-4-33-23(34-5-2)14-15-30-26(32)25-24(20-8-6-7-9-21(20)36-25)29-27(30)35-17-22(31)28-16-19-12-10-18(3)11-13-19/h6-13,23H,4-5,14-17H2,1-3H3,(H,28,31)
• InChIKey: PFKAFHNJCAMSNR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 46369472) is 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is CCOC(CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O)OCC.

What is the InChIKey of 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is PFKAFHNJCAMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-4-33-23(34-5-2)14-15-30-26(32)25-24(20-8-6-7-9-21(20)36-25)29-27(30)35-17-22(31)28-16-19-12-10-18(3)11-13-19/h6-13,23H,4-5,14-17H2,1-3H3,(H,28,31).

What are the key properties of 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46369472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).