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

C24H27N3O3S2 — CID 983915

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

N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 983915) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 983915
• Molecular Formula: C24H27N3O3S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.15
• IUPAC Name: N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C24H27N3O3S2/c1-3-14-27-23(29)21-18-7-5-6-8-19(18)32-22(21)26-24(27)31-15-13-20(28)25-16-9-11-17(12-10-16)30-4-2/h3,9-12H,1,4-8,13-15H2,2H3,(H,25,28)
• InChIKey: WNFAKTYEXQRRNX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.04
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-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 983915) is N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is WNFAKTYEXQRRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-3-14-27-23(29)21-18-7-5-6-8-19(18)32-22(21)26-24(27)31-15-13-20(28)25-16-9-11-17(12-10-16)30-4-2/h3,9-12H,1,4-8,13-15H2,2H3,(H,25,28).

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

N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 469.63 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 983915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).