N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide

C20H28N4O3S2 — CID 31369918

About N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide

N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide (PubChem CID 31369918) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide
• PubChem CID: 31369918
• Molecular Formula: C20H28N4O3S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.16
• IUPAC Name: N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide
• SMILES: CCN(CC)C(=O)CN(C)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C20H28N4O3S2/c1-4-24(5-2)16(25)10-23(3)17(26)12-28-11-15-21-19(27)18-13-8-6-7-9-14(13)29-20(18)22-15/h4-12H2,1-3H3,(H,21,22,27)
• InChIKey: DMKDWPLSVSOTOY-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide?

The IUPAC name of N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide (CID 31369918) is N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide.

What is the SMILES notation for N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide?

The canonical SMILES for N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide is CCN(CC)C(=O)CN(C)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide?

The InChIKey is DMKDWPLSVSOTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-4-24(5-2)16(25)10-23(3)17(26)12-28-11-15-21-19(27)18-13-8-6-7-9-14(13)29-20(18)22-15/h4-12H2,1-3H3,(H,21,22,27).

What are the key properties of N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide?

N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide has a molecular weight of 436.60 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 31369918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).