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

C26H25N3O2S2 — CID 5196938

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

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (PubChem CID 5196938) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
• PubChem CID: 5196938
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
• SMILES: CC1CCc2c(sc3ncnc(SC(C)C(=O)Nc4ccc(Oc5ccccc5)cc4)c23)C1
• InChI: InChI=1S/C26H25N3O2S2/c1-16-8-13-21-22(14-16)33-26-23(21)25(27-15-28-26)32-17(2)24(30)29-18-9-11-20(12-10-18)31-19-6-4-3-5-7-19/h3-7,9-12,15-17H,8,13-14H2,1-2H3,(H,29,30)
• InChIKey: UQZIOOCJLMJHBQ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-phenoxyphenyl)propanamide?

The IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (CID 5196938) is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

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

The canonical SMILES for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is CC1CCc2c(sc3ncnc(SC(C)C(=O)Nc4ccc(Oc5ccccc5)cc4)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-(4-phenoxyphenyl)propanamide?

The InChIKey is UQZIOOCJLMJHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-16-8-13-21-22(14-16)33-26-23(21)25(27-15-28-26)32-17(2)24(30)29-18-9-11-20(12-10-18)31-19-6-4-3-5-7-19/h3-7,9-12,15-17H,8,13-14H2,1-2H3,(H,29,30).

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

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide has a molecular weight of 475.64 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 5196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).