(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C23H24FN5O2S2 — CID 30097896

About (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 30097896) has the molecular formula C23H24FN5O2S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
• PubChem CID: 30097896
• Molecular Formula: C23H24FN5O2S2
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.14
• IUPAC Name: (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
• SMILES: Cc1sc2nc(CS[C@H](C)C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H24FN5O2S2/c1-12-13(2)33-23-18(12)22(31)26-17(27-23)11-32-14(3)21(30)28-19(20-25-9-10-29(20)4)15-5-7-16(24)8-6-15/h5-10,14,19H,11H2,1-4H3,(H,28,30)(H,26,27,31)/t14-,19-/m1/s1
• InChIKey: NFBQEKXTDCSYNI-AUUYWEPGSA-N
• XLogP: 4.00
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?

The IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 30097896) is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?

The canonical SMILES for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is Cc1sc2nc(CS[C@H](C)C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C.

What is the InChIKey of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?

The InChIKey is NFBQEKXTDCSYNI-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H24FN5O2S2/c1-12-13(2)33-23-18(12)22(31)26-17(27-23)11-32-14(3)21(30)28-19(20-25-9-10-29(20)4)15-5-7-16(24)8-6-15/h5-10,14,19H,11H2,1-4H3,(H,28,30)(H,26,27,31)/t14-,19-/m1/s1.

What are the key properties of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 485.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 30097896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).