(6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C24H23N3O2S2 — CID 42126776

About (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

(6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 42126776) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• PubChem CID: 42126776
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• SMILES: C[C@@H]1Cc2nc(SCC(=O)N3CCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1
• InChI: InChI=1S/C24H23N3O2S2/c1-16-13-19-22(31-16)23(29)27(14-17-7-3-2-4-8-17)24(25-19)30-15-21(28)26-12-11-18-9-5-6-10-20(18)26/h2-10,16H,11-15H2,1H3/t16-/m1/s1
• InChIKey: AJBBIMVJOSTULY-MRXNPFEDSA-N
• XLogP: 4.01
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The IUPAC name of (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 42126776) is (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is C[C@@H]1Cc2nc(SCC(=O)N3CCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1.

What is the InChIKey of (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The InChIKey is AJBBIMVJOSTULY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-16-13-19-22(31-16)23(29)27(14-17-7-3-2-4-8-17)24(25-19)30-15-21(28)26-12-11-18-9-5-6-10-20(18)26/h2-10,16H,11-15H2,1H3/t16-/m1/s1.

What are the key properties of (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

(6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 449.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 42126776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).