2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H22N2O4S — CID 9368153

About 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 9368153) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• PubChem CID: 9368153
• Molecular Formula: C21H22N2O4S
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.13
• IUPAC Name: 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSCC(=O)N[C@H](C)c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C21H22N2O4S/c1-14(19-11-15-5-3-4-6-18(15)27-19)22-20(24)12-28-13-21(25)23-16-7-9-17(26-2)10-8-16/h3-11,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1
• InChIKey: HLHODSGSJRYLCX-CQSZACIVSA-N
• XLogP: 3.99
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 9368153) is 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)N[C@H](C)c2cc3ccccc3o2)cc1.

What is the InChIKey of 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The InChIKey is HLHODSGSJRYLCX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(19-11-15-5-3-4-6-18(15)27-19)22-20(24)12-28-13-21(25)23-16-7-9-17(26-2)10-8-16/h3-11,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1.

What are the key properties of 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9368153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).