5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde

C22H21N3O3S2 — CID 112832306

About 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde

5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde (PubChem CID 112832306) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde
• PubChem CID: 112832306
• Molecular Formula: C22H21N3O3S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.10
• IUPAC Name: 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde
• SMILES: Cn1c(SCC(=O)c2ccc3c(c2)CCN3C=O)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H21N3O3S2/c1-24-21(28)19-15-4-2-3-5-18(15)30-20(19)23-22(24)29-11-17(27)14-6-7-16-13(10-14)8-9-25(16)12-26/h6-7,10,12H,2-5,8-9,11H2,1H3
• InChIKey: CUIRDINLHYMBPH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 72.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde?

The IUPAC name of 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde (CID 112832306) is 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde.

What is the SMILES notation for 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde?

The canonical SMILES for 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde is Cn1c(SCC(=O)c2ccc3c(c2)CCN3C=O)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde?

The InChIKey is CUIRDINLHYMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-24-21(28)19-15-4-2-3-5-18(15)30-20(19)23-22(24)29-11-17(27)14-6-7-16-13(10-14)8-9-25(16)12-26/h6-7,10,12H,2-5,8-9,11H2,1H3.

What are the key properties of 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde?

5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 439.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 112832306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).