2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide

C19H27N3O2S2 — CID 8928901

About 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide

2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 8928901) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
• PubChem CID: 8928901
• Molecular Formula: C19H27N3O2S2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.15
• IUPAC Name: 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
• SMILES: CCC[C@H](C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C19H27N3O2S2/c1-4-5-12(3)20-16(23)10-25-9-15-21-18(24)17-13-7-6-11(2)8-14(13)26-19(17)22-15/h11-12H,4-10H2,1-3H3,(H,20,23)(H,21,22,24)/t11-,12+/m1/s1
• InChIKey: FEUFYVYNURLVPJ-NEPJUHHUSA-N
• XLogP: 3.65
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide (CID 8928901) is 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide.

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

The canonical SMILES for 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

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

The InChIKey is FEUFYVYNURLVPJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-4-5-12(3)20-16(23)10-25-9-15-21-18(24)17-13-7-6-11(2)8-14(13)26-19(17)22-15/h11-12H,4-10H2,1-3H3,(H,20,23)(H,21,22,24)/t11-,12+/m1/s1.

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

2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 393.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 8928901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).