prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

C27H27BrClN3O5S — CID 19856599

About prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 19856599) has the molecular formula C27H27BrClN3O5S and a molecular weight of 620.95 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 19856599
• Molecular Formula: C27H27BrClN3O5S
• Molecular Weight: 620.95 g/mol
• Exact Mass: 619.05
• IUPAC Name: prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: C=CCOC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(Cl)c(SCc3ccc(Br)cc3)cc2c1=O
• InChI: InChI=1S/C27H27BrClN3O5S/c1-2-10-37-27(36)32-9-3-4-24(34)23(32)11-19(33)14-31-16-30-22-13-21(29)25(12-20(22)26(31)35)38-15-17-5-7-18(28)8-6-17/h2,5-8,12-13,16,23-24,34H,1,3-4,9-11,14-15H2
• InChIKey: CGPMRIMXMZNTIN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (CID 19856599) is prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is C=CCOC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(Cl)c(SCc3ccc(Br)cc3)cc2c1=O.

What is the InChIKey of prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is CGPMRIMXMZNTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O5S/c1-2-10-37-27(36)32-9-3-4-24(34)23(32)11-19(33)14-31-16-30-22-13-21(29)25(12-20(22)26(31)35)38-15-17-5-7-18(28)8-6-17/h2,5-8,12-13,16,23-24,34H,1,3-4,9-11,14-15H2.

What are the key properties of prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 620.95 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 19856599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).