S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate

C31H33ClFN5O6S — CID 121446063

About S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate

S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate (PubChem CID 121446063) has the molecular formula C31H33ClFN5O6S and a molecular weight of 658.15 g/mol. Its IUPAC name is S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate
• PubChem CID: 121446063
• Molecular Formula: C31H33ClFN5O6S
• Molecular Weight: 658.15 g/mol
• Exact Mass: 657.18
• IUPAC Name: S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CCSC(C)=O)c3=O)CC1)C(=O)N2
• InChI: InChI=1S/C31H33ClFN5O6S/c1-19(39)45-15-14-38-29(41)24(23-4-3-5-25(33)28(23)32)17-36(31(38)43)18-27(40)35-11-9-21(10-12-35)37-13-8-20-16-22(44-2)6-7-26(20)34-30(37)42/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,34,42)
• InChIKey: XQKSQOAFRYAECP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.15
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate?

The IUPAC name of S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate (CID 121446063) is S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate?

The canonical SMILES for S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CCSC(C)=O)c3=O)CC1)C(=O)N2.

What is the InChIKey of S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate?

The InChIKey is XQKSQOAFRYAECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O6S/c1-19(39)45-15-14-38-29(41)24(23-4-3-5-25(33)28(23)32)17-36(31(38)43)18-27(40)35-11-9-21(10-12-35)37-13-8-20-16-22(44-2)6-7-26(20)34-30(37)42/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,34,42).

What are the key properties of S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate?

S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate has a molecular weight of 658.15 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl] ethanethioate is sourced from PubChem (CID 121446063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).