(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid

C18H24N2O3S — CID 1404426

About (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid

(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 1404426) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
• PubChem CID: 1404426
• Molecular Formula: C18H24N2O3S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.15
• IUPAC Name: (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
• SMILES: CC[C@H](C(=O)O)n1cnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3
• InChI: InChI=1S/C18H24N2O3S/c1-5-12(17(22)23)20-9-19-15-14(16(20)21)11-7-6-10(18(2,3)4)8-13(11)24-15/h9-10,12H,5-8H2,1-4H3,(H,22,23)/t10-,12-/m1/s1
• InChIKey: XLNNASQHUQGUCG-ZYHUDNBSSA-N
• XLogP: 3.64
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid?

The IUPAC name of (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid (CID 1404426) is (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid.

What is the SMILES notation for (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid?

The canonical SMILES for (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid is CC[C@H](C(=O)O)n1cnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3.

What is the InChIKey of (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid?

The InChIKey is XLNNASQHUQGUCG-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-5-12(17(22)23)20-9-19-15-14(16(20)21)11-7-6-10(18(2,3)4)8-13(11)24-15/h9-10,12H,5-8H2,1-4H3,(H,22,23)/t10-,12-/m1/s1.

What are the key properties of (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid?

(2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 348.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 1404426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).