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

C22H24N4O3S2 — CID 2612536

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

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 2612536) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• PubChem CID: 2612536
• Molecular Formula: C22H24N4O3S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• SMILES: Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C22H24N4O3S2/c1-14-23-20(19-15-5-2-3-7-17(15)31-21(19)24-14)30-13-18(27)25-8-10-26(11-9-25)22(28)16-6-4-12-29-16/h4,6,12H,2-3,5,7-11,13H2,1H3
• InChIKey: BPDTWIPRVUAWKD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 79.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 2612536) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3.

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

The InChIKey is BPDTWIPRVUAWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-14-23-20(19-15-5-2-3-7-17(15)31-21(19)24-14)30-13-18(27)25-8-10-26(11-9-25)22(28)16-6-4-12-29-16/h4,6,12H,2-3,5,7-11,13H2,1H3.

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

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 456.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 2612536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).