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

C24H27N3O2S2 — CID 25411794

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

2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 25411794) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 25411794
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3
• InChI: InChI=1S/C24H27N3O2S2/c1-3-29-18-7-5-4-6-17(18)25-20(28)13-30-23-21-16-11-8-14(2)12-19(16)31-24(21)27-22(26-23)15-9-10-15/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,28)/t14-/m0/s1
• InChIKey: SUKKQOAVIWCWOQ-AWEZNQCLSA-N
• XLogP: 5.82
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 25411794) is 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3.

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

The InChIKey is SUKKQOAVIWCWOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-3-29-18-7-5-4-6-17(18)25-20(28)13-30-23-21-16-11-8-14(2)12-19(16)31-24(21)27-22(26-23)15-9-10-15/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,28)/t14-/m0/s1.

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

2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 25411794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).