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

C23H21N3OS2 — CID 44640959

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

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide (PubChem CID 44640959) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
• PubChem CID: 44640959
• Molecular Formula: C23H21N3OS2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.11
• IUPAC Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
• SMILES: CC1CCc2c(sc3ncnc(SCC(=O)Nc4ccc5ccccc5c4)c23)C1
• InChI: InChI=1S/C23H21N3OS2/c1-14-6-9-18-19(10-14)29-23-21(18)22(24-13-25-23)28-12-20(27)26-17-8-7-15-4-2-3-5-16(15)11-17/h2-5,7-8,11,13-14H,6,9-10,12H2,1H3,(H,26,27)
• InChIKey: SOIGKEVSNUCAKB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide (CID 44640959) is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide is CC1CCc2c(sc3ncnc(SCC(=O)Nc4ccc5ccccc5c4)c23)C1.

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

The InChIKey is SOIGKEVSNUCAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-14-6-9-18-19(10-14)29-23-21(18)22(24-13-25-23)28-12-20(27)26-17-8-7-15-4-2-3-5-16(15)11-17/h2-5,7-8,11,13-14H,6,9-10,12H2,1H3,(H,26,27).

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

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide has a molecular weight of 419.58 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 44640959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).