2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C28H22N8O4S4 — CID 46370345

About 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 46370345) has the molecular formula C28H22N8O4S4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 46370345
• Molecular Formula: C28H22N8O4S4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.06
• IUPAC Name: 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1CCn1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O)Nc1nccs1
• InChI: InChI=1S/C28H22N8O4S4/c37-21(33-25-29-9-13-41-25)15-43-27-31-19-7-3-1-5-17(19)23(39)35(27)11-12-36-24(40)18-6-2-4-8-20(18)32-28(36)44-16-22(38)34-26-30-10-14-42-26/h1-10,13-14H,11-12,15-16H2,(H,29,33,37)(H,30,34,38)
• InChIKey: FJNRFNMQRYIHPE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 153.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 46370345) is 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1CCn1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O)Nc1nccs1.

What is the InChIKey of 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is FJNRFNMQRYIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O4S4/c37-21(33-25-29-9-13-41-25)15-43-27-31-19-7-3-1-5-17(19)23(39)35(27)11-12-36-24(40)18-6-2-4-8-20(18)32-28(36)44-16-22(38)34-26-30-10-14-42-26/h1-10,13-14H,11-12,15-16H2,(H,29,33,37)(H,30,34,38).

What are the key properties of 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 662.80 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 46370345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).