2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

C23H22ClFN4O5S — CID 158458918

About 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 158458918) has the molecular formula C23H22ClFN4O5S and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 158458918
• Molecular Formula: C23H22ClFN4O5S
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CNC(=O)CSCC(=O)O
• InChI: InChI=1S/C23H22ClFN4O5S/c1-2-34-20-8-19-16(23(28-12-27-19)29-14-3-4-18(25)17(24)7-14)6-13(20)5-15(30)9-26-21(31)10-35-11-22(32)33/h3-4,6-8,12H,2,5,9-11H2,1H3,(H,26,31)(H,32,33)(H,27,28,29)
• InChIKey: HEXNOKTWYDFZMI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 158458918) is 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CNC(=O)CSCC(=O)O.

What is the InChIKey of 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is HEXNOKTWYDFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O5S/c1-2-34-20-8-19-16(23(28-12-27-19)29-14-3-4-18(25)17(24)7-14)6-13(20)5-15(30)9-26-21(31)10-35-11-22(32)33/h3-4,6-8,12H,2,5,9-11H2,1H3,(H,26,31)(H,32,33)(H,27,28,29).

What are the key properties of 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?

2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 520.97 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 158458918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).