[(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate

C25H24ClFN4O4S — CID 89204540

About [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate

[(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate (PubChem CID 89204540) has the molecular formula C25H24ClFN4O4S and a molecular weight of 531.01 g/mol. Its IUPAC name is [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
• PubChem CID: 89204540
• Molecular Formula: C25H24ClFN4O4S
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.12
• IUPAC Name: [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@]1(CCC=O)SC1COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C25H24ClFN4O4S/c1-31(23(33)29-14-18-8-4-9-19(27)22(18)26)25(10-5-11-32)20(36-25)15-35-24(34)30-21-12-16-6-2-3-7-17(16)13-28-21/h2-4,6-9,11-13,20H,5,10,14-15H2,1H3,(H,29,33)(H,28,30,34)/t20?,25-/m0/s1
• InChIKey: ANQREJDTGNRTRF-KUXBLMNESA-N
• XLogP: 5.21
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate (CID 89204540) is [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@]1(CCC=O)SC1COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?

The InChIKey is ANQREJDTGNRTRF-KUXBLMNESA-N. The full InChI is InChI=1S/C25H24ClFN4O4S/c1-31(23(33)29-14-18-8-4-9-19(27)22(18)26)25(10-5-11-32)20(36-25)15-35-24(34)30-21-12-16-6-2-3-7-17(16)13-28-21/h2-4,6-9,11-13,20H,5,10,14-15H2,1H3,(H,29,33)(H,28,30,34)/t20?,25-/m0/s1.

What are the key properties of [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?

[(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate has a molecular weight of 531.01 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 89204540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).