2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide

C25H23ClN4O2S — CID 41152858

About 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide

2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 41152858) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
• PubChem CID: 41152858
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
• SMILES: CC[C@H](C)c1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C25H23ClN4O2S/c1-3-16(2)17-10-12-18(13-11-17)30-24(32)19-7-4-5-8-20(19)29-25(30)33-15-22(31)28-21-9-6-14-27-23(21)26/h4-14,16H,3,15H2,1-2H3,(H,28,31)/t16-/m0/s1
• InChIKey: NBRJNQCLWRJGMB-INIZCTEOSA-N
• XLogP: 5.68
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide?

The IUPAC name of 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide (CID 41152858) is 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide?

The canonical SMILES for 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide is CC[C@H](C)c1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide?

The InChIKey is NBRJNQCLWRJGMB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-3-16(2)17-10-12-18(13-11-17)30-24(32)19-7-4-5-8-20(19)29-25(30)33-15-22(31)28-21-9-6-14-27-23(21)26/h4-14,16H,3,15H2,1-2H3,(H,28,31)/t16-/m0/s1.

What are the key properties of 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide?

2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 41152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).