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

C20H28N4O3S — CID 78838101

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

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 78838101) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxyethyl)piperazin-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-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 78838101
• Molecular Formula: C20H28N4O3S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.19
• IUPAC Name: 2-[3-[4-(2-hydroxyethyl)piperazin-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)N4CCN(CCO)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H28N4O3S/c1-13-2-3-14-15(12-13)28-20-18(14)19(27)21-16(22-20)4-5-17(26)24-8-6-23(7-9-24)10-11-25/h13,25H,2-12H2,1H3,(H,21,22,27)
• InChIKey: WTLGIJNANNEQNN-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-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-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 78838101) is 2-[3-[4-(2-hydroxyethyl)piperazin-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-[4-(2-hydroxyethyl)piperazin-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-[4-(2-hydroxyethyl)piperazin-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)N4CCN(CCO)CC4)[nH]c(=O)c23)C1.

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

The InChIKey is WTLGIJNANNEQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-2-3-14-15(12-13)28-20-18(14)19(27)21-16(22-20)4-5-17(26)24-8-6-23(7-9-24)10-11-25/h13,25H,2-12H2,1H3,(H,21,22,27).

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

2-[3-[4-(2-hydroxyethyl)piperazin-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 404.54 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-hydroxyethyl)piperazin-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 78838101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).