tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

C20H22N4O3S — CID 170948058

About tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 170948058) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 170948058
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccc(Cn3c(=S)[nH]c(=O)c4[nH]ccc43)cc2C1
• InChI: InChI=1S/C20H22N4O3S/c1-20(2,3)27-19(26)23-10-13-5-4-12(8-14(13)11-23)9-24-15-6-7-21-16(15)17(25)22-18(24)28/h4-8,21H,9-11H2,1-3H3,(H,22,25,28)
• InChIKey: YXOYGUYHHGRYTC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 83.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate (CID 170948058) is tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(Cn3c(=S)[nH]c(=O)c4[nH]ccc43)cc2C1.

What is the InChIKey of tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is YXOYGUYHHGRYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2,3)27-19(26)23-10-13-5-4-12(8-14(13)11-23)9-24-15-6-7-21-16(15)17(25)22-18(24)28/h4-8,21H,9-11H2,1-3H3,(H,22,25,28).

What are the key properties of tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 170948058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).