ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate

C26H23N3O6S — CID 135441544

About ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 135441544) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate
• PubChem CID: 135441544
• Molecular Formula: C26H23N3O6S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H23N3O6S/c1-2-34-26(33)24-19(14-20(36-24)16-8-4-3-5-9-16)28-22(30)15-35-23(31)13-12-21-27-18-11-7-6-10-17(18)25(32)29-21/h3-11,14H,2,12-13,15H2,1H3,(H,28,30)(H,27,29,32)
• InChIKey: LCKSDSKUKUSINJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate?

The IUPAC name of ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 135441544) is ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate?

The canonical SMILES for ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate?

The InChIKey is LCKSDSKUKUSINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-2-34-26(33)24-19(14-20(36-24)16-8-4-3-5-9-16)28-22(30)15-35-23(31)13-12-21-27-18-11-7-6-10-17(18)25(32)29-21/h3-11,14H,2,12-13,15H2,1H3,(H,28,30)(H,27,29,32).

What are the key properties of ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate?

ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 135441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).