(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C25H23ClN4O3S — CID 135737942

About (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 135737942) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 135737942
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1OCc1csc(C)n1
• InChI: InChI=1S/C25H23ClN4O3S/c1-3-30(13-23-28-21-12-18(26)9-10-20(21)25(32)29-23)24(31)11-8-17-6-4-5-7-22(17)33-14-19-15-34-16(2)27-19/h4-12,15H,3,13-14H2,1-2H3,(H,28,29,32)/b11-8+
• InChIKey: GJBAZDSYVQCGIP-DHZHZOJOSA-N
• XLogP: 4.98
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 135737942) is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1OCc1csc(C)n1.

What is the InChIKey of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is GJBAZDSYVQCGIP-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-3-30(13-23-28-21-12-18(26)9-10-20(21)25(32)29-23)24(31)11-8-17-6-4-5-7-22(17)33-14-19-15-34-16(2)27-19/h4-12,15H,3,13-14H2,1-2H3,(H,28,29,32)/b11-8+.

What are the key properties of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 495.00 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 135737942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).