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

C21H23N5O3S2 — CID 2670651

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

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2670651) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
• PubChem CID: 2670651
• Molecular Formula: C21H23N5O3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.12
• IUPAC Name: 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
• SMILES: Nc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C21H23N5O3S2/c22-18-17-13-4-1-2-6-15(13)31-19(17)24-21(23-18)30-12-16(27)25-7-9-26(10-8-25)20(28)14-5-3-11-29-14/h3,5,11H,1-2,4,6-10,12H2,(H2,22,23,24)
• InChIKey: VYFHHBVOZZRUJV-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2670651) is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Nc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c12)CCCC3.

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

The InChIKey is VYFHHBVOZZRUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c22-18-17-13-4-1-2-6-15(13)31-19(17)24-21(23-18)30-12-16(27)25-7-9-26(10-8-25)20(28)14-5-3-11-29-14/h3,5,11H,1-2,4,6-10,12H2,(H2,22,23,24).

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

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2670651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).