N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H25N3O3S2 — CID 982786

About N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 982786) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 982786
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H25N3O3S2/c1-3-13-26-22(28)20-15-9-5-8-12-18(15)31-21(20)25-23(26)30-14-19(27)24-16-10-6-7-11-17(16)29-4-2/h3,6-7,10-11H,1,4-5,8-9,12-14H2,2H3,(H,24,27)
• InChIKey: RSOVKQRSEMDJBO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
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 N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 982786) is N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is RSOVKQRSEMDJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-3-13-26-22(28)20-15-9-5-8-12-18(15)31-21(20)25-23(26)30-14-19(27)24-16-10-6-7-11-17(16)29-4-2/h3,6-7,10-11H,1,4-5,8-9,12-14H2,2H3,(H,24,27).

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

N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 455.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 982786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).