3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H20N4O4S2 — CID 17422349

About 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17422349) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 17422349
• Molecular Formula: C20H20N4O4S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.09
• IUPAC Name: 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)N1CCNC1=O
• InChI: InChI=1S/C20H20N4O4S2/c25-15(23-8-7-21-19(23)27)11-29-20-22-17-16(13-5-1-2-6-14(13)30-17)18(26)24(20)10-12-4-3-9-28-12/h3-4,9H,1-2,5-8,10-11H2,(H,21,27)
• InChIKey: YLOYOXAOQXAHSG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17422349) is 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)N1CCNC1=O.

What is the InChIKey of 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is YLOYOXAOQXAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c25-15(23-8-7-21-19(23)27)11-29-20-22-17-16(13-5-1-2-6-14(13)30-17)18(26)24(20)10-12-4-3-9-28-12/h3-4,9H,1-2,5-8,10-11H2,(H,21,27).

What are the key properties of 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 444.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17422349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).