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

C22H25N3OS2 — CID 7906055

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

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide (PubChem CID 7906055) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
• PubChem CID: 7906055
• Molecular Formula: C22H25N3OS2
• Molecular Weight: 411.60 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
• SMILES: Cc1nc(SCC(=O)NC[C@H](C)c2ccccc2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C22H25N3OS2/c1-14(16-8-4-3-5-9-16)12-23-19(26)13-27-21-20-17-10-6-7-11-18(17)28-22(20)25-15(2)24-21/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,26)/t14-/m0/s1
• InChIKey: WLQRAIOSDVEREP-AWEZNQCLSA-N
• XLogP: 4.89
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide (CID 7906055) is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide.

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

The canonical SMILES for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide is Cc1nc(SCC(=O)NC[C@H](C)c2ccccc2)c2c3c(sc2n1)CCCC3.

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

The InChIKey is WLQRAIOSDVEREP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-14(16-8-4-3-5-9-16)12-23-19(26)13-27-21-20-17-10-6-7-11-18(17)28-22(20)25-15(2)24-21/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,26)/t14-/m0/s1.

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

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide has a molecular weight of 411.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide is sourced from PubChem (CID 7906055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).