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

C22H23N3O2S2 — CID 55419191

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

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 55419191) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
• PubChem CID: 55419191
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
• SMILES: C=CCNC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
• InChI: InChI=1S/C22H23N3O2S2/c1-3-13-23-19(26)14(2)28-22-24-20-18(16-11-7-8-12-17(16)29-20)21(27)25(22)15-9-5-4-6-10-15/h3-6,9-10,14H,1,7-8,11-13H2,2H3,(H,23,26)
• InChIKey: UZRXGLODIFVPKS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?

The IUPAC name of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 55419191) is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.

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

The canonical SMILES for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.

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

The InChIKey is UZRXGLODIFVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-3-13-23-19(26)14(2)28-22-24-20-18(16-11-7-8-12-17(16)29-20)21(27)25(22)15-9-5-4-6-10-15/h3-6,9-10,14H,1,7-8,11-13H2,2H3,(H,23,26).

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

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 425.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 55419191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).