4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide

C30H36N4O4S2 — CID 46256367

About 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide

4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide (PubChem CID 46256367) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide.

Molecular Properties

• Compound Name: 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide
• PubChem CID: 46256367
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCC(=O)NCCCOC(C)C)cc1C
• InChI: InChI=1S/C30H36N4O4S2/c1-19(2)38-16-8-14-31-25(35)11-7-15-34-29(37)28-27(23-9-5-6-10-24(23)40-28)33-30(34)39-18-26(36)32-22-13-12-20(3)21(4)17-22/h5-6,9-10,12-13,17,19H,7-8,11,14-16,18H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: ONWUXPWLTLACAS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide?

The IUPAC name of 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide (CID 46256367) is 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide.

What is the SMILES notation for 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide?

The canonical SMILES for 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide is Cc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCC(=O)NCCCOC(C)C)cc1C.

What is the InChIKey of 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide?

The InChIKey is ONWUXPWLTLACAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-19(2)38-16-8-14-31-25(35)11-7-15-34-29(37)28-27(23-9-5-6-10-24(23)40-28)33-30(34)39-18-26(36)32-22-13-12-20(3)21(4)17-22/h5-6,9-10,12-13,17,19H,7-8,11,14-16,18H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide?

4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide has a molecular weight of 580.78 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide is sourced from PubChem (CID 46256367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).