6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

C23H23N3O4S — CID 25493242

About 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 25493242) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 25493242
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
• SMILES: CC[C@H](C)n1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O
• InChI: InChI=1S/C23H23N3O4S/c1-4-13(2)26-22(29)16-7-5-6-8-17(16)25-23(26)31-14(3)21(28)15-9-10-19-18(11-15)24-20(27)12-30-19/h5-11,13-14H,4,12H2,1-3H3,(H,24,27)/t13-,14-/m0/s1
• InChIKey: FBJZOFOMAPMIDV-KBPBESRZSA-N
• XLogP: 4.06
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 25493242) is 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is CC[C@H](C)n1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O.

What is the InChIKey of 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is FBJZOFOMAPMIDV-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-13(2)26-22(29)16-7-5-6-8-17(16)25-23(26)31-14(3)21(28)15-9-10-19-18(11-15)24-20(27)12-30-19/h5-11,13-14H,4,12H2,1-3H3,(H,24,27)/t13-,14-/m0/s1.

What are the key properties of 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?

6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 437.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25493242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).