2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H26N2O3S2 — CID 3367513

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3367513) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3367513
• Molecular Formula: C23H26N2O3S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.14
• IUPAC Name: 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCCOc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H26N2O3S2/c1-3-13-25-22(26)20-18-7-5-6-8-19(18)30-21(20)24-23(25)29-15-14-28-17-11-9-16(10-12-17)27-4-2/h3,9-12H,1,4-8,13-15H2,2H3
• InChIKey: CLAVKZSBRJWDFG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3367513) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-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-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCCOc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is CLAVKZSBRJWDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-3-13-25-22(26)20-18-7-5-6-8-19(18)30-21(20)24-23(25)29-15-14-28-17-11-9-16(10-12-17)27-4-2/h3,9-12H,1,4-8,13-15H2,2H3.

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

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 442.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3367513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).