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

C23H27N3OS2 — CID 44636119

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

N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 44636119) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• PubChem CID: 44636119
• Molecular Formula: C23H27N3OS2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• SMILES: CCc1cccc(CC)c1NC(=O)CSc1ncnc2sc3c(c12)CCC(C)C3
• InChI: InChI=1S/C23H27N3OS2/c1-4-15-7-6-8-16(5-2)21(15)26-19(27)12-28-22-20-17-10-9-14(3)11-18(17)29-23(20)25-13-24-22/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,26,27)
• InChIKey: DWPATIGIFRWXJH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 44636119) is N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CCc1cccc(CC)c1NC(=O)CSc1ncnc2sc3c(c12)CCC(C)C3.

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

The InChIKey is DWPATIGIFRWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-4-15-7-6-8-16(5-2)21(15)26-19(27)12-28-22-20-17-10-9-14(3)11-18(17)29-23(20)25-13-24-22/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,26,27).

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

N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 425.62 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 44636119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).