2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline

C23H27ClN4O5S — CID 118276348

About 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline

2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline (PubChem CID 118276348) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline.

Molecular Properties

• Compound Name: 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
• PubChem CID: 118276348
• Molecular Formula: C23H27ClN4O5S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
• SMILES: CC(NS(=O)O)c1cccc(-n2c(C(C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C23H27ClN4O5S/c1-13(26-34(32)33)15-8-6-9-16(12-15)27-20(14(2)28(22(30)31)23(3,4)5)25-18-11-7-10-17(24)19(18)21(27)29/h6-14,26H,1-5H3,(H,30,31)(H,32,33)
• InChIKey: WIVPXOPLGONGFY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline?

The IUPAC name of 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline (CID 118276348) is 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline.

What is the SMILES notation for 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline?

The canonical SMILES for 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline is CC(NS(=O)O)c1cccc(-n2c(C(C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline?

The InChIKey is WIVPXOPLGONGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-13(26-34(32)33)15-8-6-9-16(12-15)27-20(14(2)28(22(30)31)23(3,4)5)25-18-11-7-10-17(24)19(18)21(27)29/h6-14,26H,1-5H3,(H,30,31)(H,32,33).

What are the key properties of 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline?

2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline has a molecular weight of 507.01 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline is sourced from PubChem (CID 118276348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).