(7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H26N4O2S — CID 8967674

About (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8967674) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 8967674
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCc2c(sc3nc([C@H](C)Nc4ccc(N5CCCC5=O)cc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C23H26N4O2S/c1-13-5-10-17-18(12-13)30-23-20(17)22(29)25-21(26-23)14(2)24-15-6-8-16(9-7-15)27-11-3-4-19(27)28/h6-9,13-14,24H,3-5,10-12H2,1-2H3,(H,25,26,29)/t13-,14+/m1/s1
• InChIKey: FTMQNTGGFVJMAO-KGLIPLIRSA-N
• XLogP: 4.41
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8967674) is (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc([C@H](C)Nc4ccc(N5CCCC5=O)cc4)[nH]c(=O)c23)C1.

What is the InChIKey of (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is FTMQNTGGFVJMAO-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-13-5-10-17-18(12-13)30-23-20(17)22(29)25-21(26-23)14(2)24-15-6-8-16(9-7-15)27-11-3-4-19(27)28/h6-9,13-14,24H,3-5,10-12H2,1-2H3,(H,25,26,29)/t13-,14+/m1/s1.

What are the key properties of (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 422.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8967674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).