[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate

C17H16N2O3S2 — CID 9380883

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

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (PubChem CID 9380883) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.

Molecular Properties

• Compound Name: [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
• PubChem CID: 9380883
• Molecular Formula: C17H16N2O3S2
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.06
• IUPAC Name: [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
• SMILES: C[C@@H]1CCc2c(sc3nc(COC(=O)c4ccsc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C17H16N2O3S2/c1-9-2-3-11-12(6-9)24-16-14(11)15(20)18-13(19-16)7-22-17(21)10-4-5-23-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19,20)/t9-/m1/s1
• InChIKey: VKLUCZUKXIACNT-SECBINFHSA-N
• XLogP: 3.53
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (CID 9380883) is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.

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

The canonical SMILES for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is C[C@@H]1CCc2c(sc3nc(COC(=O)c4ccsc4)[nH]c(=O)c23)C1.

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

The InChIKey is VKLUCZUKXIACNT-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9-2-3-11-12(6-9)24-16-14(11)15(20)18-13(19-16)7-22-17(21)10-4-5-23-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19,20)/t9-/m1/s1.

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

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is sourced from PubChem (CID 9380883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).