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

C25H23N3O2S3 — CID 4029365

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

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 4029365) has the molecular formula C25H23N3O2S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
• PubChem CID: 4029365
• Molecular Formula: C25H23N3O2S3
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C25H23N3O2S3/c1-28-24(30)22-17-11-5-7-13-19(17)33-23(22)27-25(28)31-15-21(29)26-18-12-6-8-14-20(18)32-16-9-3-2-4-10-16/h2-4,6,8-10,12,14H,5,7,11,13,15H2,1H3,(H,26,29)
• InChIKey: VVRBATWPZRYAAS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (CID 4029365) is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide is Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is VVRBATWPZRYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S3/c1-28-24(30)22-17-11-5-7-13-19(17)33-23(22)27-25(28)31-15-21(29)26-18-12-6-8-14-20(18)32-16-9-3-2-4-10-16/h2-4,6,8-10,12,14H,5,7,11,13,15H2,1H3,(H,26,29).

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

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 493.68 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 4029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).