N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H23N3O2S2 — CID 7169002

About N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 7169002) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 7169002
• Molecular Formula: C21H23N3O2S2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.12
• IUPAC Name: N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCN(Cc1ccccc1)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C21H23N3O2S2/c1-2-24(12-14-8-4-3-5-9-14)17(25)13-27-21-22-19(26)18-15-10-6-7-11-16(15)28-20(18)23-21/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,22,23,26)
• InChIKey: PWXFFGLJTBHVFO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 7169002) is N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCN(Cc1ccccc1)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is PWXFFGLJTBHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-2-24(12-14-8-4-3-5-9-14)17(25)13-27-21-22-19(26)18-15-10-6-7-11-16(15)28-20(18)23-21/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,22,23,26).

What are the key properties of N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 413.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7169002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).