N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H18ClN3O4S — CID 2150502

About N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2150502) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 2150502
• Molecular Formula: C21H18ClN3O4S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.07
• IUPAC Name: N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O
• InChI: InChI=1S/C21H18ClN3O4S/c1-28-11-10-25-20(27)19-18(13-6-2-5-9-16(13)29-19)24-21(25)30-12-17(26)23-15-8-4-3-7-14(15)22/h2-9H,10-12H2,1H3,(H,23,26)
• InChIKey: WBYVUMUTXWHORN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2150502) is N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O.

What is the InChIKey of N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is WBYVUMUTXWHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-28-11-10-25-20(27)19-18(13-6-2-5-9-16(13)29-19)24-21(25)30-12-17(26)23-15-8-4-3-7-14(15)22/h2-9H,10-12H2,1H3,(H,23,26).

What are the key properties of N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 443.91 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2150502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).