S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C29H38N6O6S — CID 88722918

About S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 88722918) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
• PubChem CID: 88722918
• Molecular Formula: C29H38N6O6S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.26
• IUPAC Name: S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
• SMILES: COc1cc2nc(N3CCN(C(=O)C4CC4)CC3)nc(NC(=O)C3CCCN3C(=O)C(C)CSC(C)=O)c2cc1OC
• InChI: InChI=1S/C29H38N6O6S/c1-17(16-42-18(2)36)27(38)35-9-5-6-22(35)26(37)31-25-20-14-23(40-3)24(41-4)15-21(20)30-29(32-25)34-12-10-33(11-13-34)28(39)19-7-8-19/h14-15,17,19,22H,5-13,16H2,1-4H3,(H,30,31,32,37)
• InChIKey: QWLQIXMXRVVRAD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?

The IUPAC name of S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 88722918) is S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

What is the SMILES notation for S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?

The canonical SMILES for S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is COc1cc2nc(N3CCN(C(=O)C4CC4)CC3)nc(NC(=O)C3CCCN3C(=O)C(C)CSC(C)=O)c2cc1OC.

What is the InChIKey of S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?

The InChIKey is QWLQIXMXRVVRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-17(16-42-18(2)36)27(38)35-9-5-6-22(35)26(37)31-25-20-14-23(40-3)24(41-4)15-21(20)30-29(32-25)34-12-10-33(11-13-34)28(39)19-7-8-19/h14-15,17,19,22H,5-13,16H2,1-4H3,(H,30,31,32,37).

What are the key properties of S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?

S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 598.73 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 88722918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).