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

C17H23N3O2S2 — CID 7575563

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

N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 7575563) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 7575563
• Molecular Formula: C17H23N3O2S2
• Molecular Weight: 365.52 g/mol
• Exact Mass: 365.12
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CC[C@@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C17H23N3O2S2/c1-4-10(3)18-13(21)8-23-17-19-15(22)14-11-6-5-9(2)7-12(11)24-16(14)20-17/h9-10H,4-8H2,1-3H3,(H,18,21)(H,19,20,22)/t9-,10-/m1/s1
• InChIKey: QAXCJLRONOETRO-NXEZZACHSA-N
• XLogP: 3.12
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 7575563) is N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CC[C@@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

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

The InChIKey is QAXCJLRONOETRO-NXEZZACHSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-4-10(3)18-13(21)8-23-17-19-15(22)14-11-6-5-9(2)7-12(11)24-16(14)20-17/h9-10H,4-8H2,1-3H3,(H,18,21)(H,19,20,22)/t9-,10-/m1/s1.

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

N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 365.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7575563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).