4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C28H28N4O5S — CID 98360090

About 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98360090) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98360090
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)NCc1ccco1
• InChI: InChI=1S/C28H28N4O5S/c33-25(29-15-21-5-3-13-36-21)18-38-28-31-24-8-2-1-7-23(24)27(35)32(28)17-19-9-11-20(12-10-19)26(34)30-16-22-6-4-14-37-22/h1-3,5,7-13,22H,4,6,14-18H2,(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: FEGMWECYKZJGGT-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 115.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98360090) is 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)NCc1ccco1.

What is the InChIKey of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is FEGMWECYKZJGGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N4O5S/c33-25(29-15-21-5-3-13-36-21)18-38-28-31-24-8-2-1-7-23(24)27(35)32(28)17-19-9-11-20(12-10-19)26(34)30-16-22-6-4-14-37-22/h1-3,5,7-13,22H,4,6,14-18H2,(H,29,33)(H,30,34)/t22-/m0/s1.

What are the key properties of 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98360090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).