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

C22H26N4O3S — CID 46444665

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

2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46444665) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46444665
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)N4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C22H26N4O3S/c1-13-5-6-15-17(12-13)30-21-18(15)20(27)23-19(24-21)14(2)25-7-9-26(10-8-25)22(28)16-4-3-11-29-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,23,24,27)
• InChIKey: XCBIWFOOJDHIQB-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46444665) is 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)N4CCN(C(=O)c5ccco5)CC4)[nH]c(=O)c23)C1.

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

The InChIKey is XCBIWFOOJDHIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-5-6-15-17(12-13)30-21-18(15)20(27)23-19(24-21)14(2)25-7-9-26(10-8-25)22(28)16-4-3-11-29-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,23,24,27).

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

2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 426.54 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46444665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).