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

C25H28N4O3S2 — CID 24570689

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

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 24570689) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• PubChem CID: 24570689
• Molecular Formula: C25H28N4O3S2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C25H28N4O3S2/c1-3-28-24(32)22-16-11-10-15(2)13-19(16)34-23(22)27-25(28)33-14-20(30)26-17-7-4-5-8-18(17)29-12-6-9-21(29)31/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,26,30)
• InChIKey: OSMICZXLZVUWMY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 24570689) is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is OSMICZXLZVUWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-3-28-24(32)22-16-11-10-15(2)13-19(16)34-23(22)27-25(28)33-14-20(30)26-17-7-4-5-8-18(17)29-12-6-9-21(29)31/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,26,30).

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

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 24570689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).