2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H28N4O2S — CID 120573098

About 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 120573098) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 120573098
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(CCC(=O)N4CCNC(C)C4C)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H28N4O2S/c1-11-4-5-14-15(10-11)27-20-18(14)19(26)22-16(23-20)6-7-17(25)24-9-8-21-12(2)13(24)3/h11-13,21H,4-10H2,1-3H3,(H,22,23,26)
• InChIKey: AKLMVVKQRLZMIQ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 120573098) is 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CCC(=O)N4CCNC(C)C4C)[nH]c(=O)c23)C1.

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

The InChIKey is AKLMVVKQRLZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-11-4-5-14-15(10-11)27-20-18(14)19(26)22-16(23-20)6-7-17(25)24-9-8-21-12(2)13(24)3/h11-13,21H,4-10H2,1-3H3,(H,22,23,26).

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

2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 388.54 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 120573098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).