2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H20N2O3S2 — CID 1016397

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1016397) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 1016397
• Molecular Formula: C23H20N2O3S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.09
• IUPAC Name: 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H20N2O3S2/c1-2-11-25-22(27)20-15-8-4-6-10-19(15)30-21(20)24-23(25)29-13-16(26)18-12-14-7-3-5-9-17(14)28-18/h2-3,5,7,9,12H,1,4,6,8,10-11,13H2
• InChIKey: TUDRXMCSWKCLAT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1016397) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is TUDRXMCSWKCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-2-11-25-22(27)20-15-8-4-6-10-19(15)30-21(20)24-23(25)29-13-16(26)18-12-14-7-3-5-9-17(14)28-18/h2-3,5,7,9,12H,1,4,6,8,10-11,13H2.

What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 436.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1016397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).