2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C24H26N4O2S2 — CID 41100977

About 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 41100977) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• PubChem CID: 41100977
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• SMILES: CC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O
• InChI: InChI=1S/C24H26N4O2S2/c1-3-15(2)28-23(30)17-10-7-8-11-19(17)26-24(28)31-14-21(29)27-22-18(13-25)16-9-5-4-6-12-20(16)32-22/h7-8,10-11,15H,3-6,9,12,14H2,1-2H3,(H,27,29)/t15-/m0/s1
• InChIKey: UCJQXBUUNBUIFJ-HNNXBMFYSA-N
• XLogP: 5.30
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The IUPAC name of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 41100977) is 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

What is the SMILES notation for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The canonical SMILES for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is CC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The InChIKey is UCJQXBUUNBUIFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-3-15(2)28-23(30)17-10-7-8-11-19(17)26-24(28)31-14-21(29)27-22-18(13-25)16-9-5-4-6-12-20(16)32-22/h7-8,10-11,15H,3-6,9,12,14H2,1-2H3,(H,27,29)/t15-/m0/s1.

What are the key properties of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 41100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).