[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

C36H37ClN6O2S2 — CID 174033704

About [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174033704) has the molecular formula C36H37ClN6O2S2 and a molecular weight of 685.32 g/mol. Its IUPAC name is [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174033704
• Molecular Formula: C36H37ClN6O2S2
• Molecular Weight: 685.32 g/mol
• Exact Mass: 684.21
• IUPAC Name: [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn1)CC2
• InChI: InChI=1S/C36H37ClN6O2S2/c1-35(2,3)47(45)41-33-26-12-8-7-11-25(26)19-36(33)15-17-42(18-16-36)29-20-39-30(21-38-29)46-28-14-13-27-31(32(28)37)34(44)43(23-40-27)22-24-9-5-4-6-10-24/h4-14,20-21,23,33,41H,15-19,22H2,1-3H3/t33-,47?/m1/s1
• InChIKey: WFOWKPLRLBJZTG-BIMDHKGKSA-N
• XLogP: 6.98
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.32
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (CID 174033704) is [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn1)CC2.

What is the InChIKey of [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is WFOWKPLRLBJZTG-BIMDHKGKSA-N. The full InChI is InChI=1S/C36H37ClN6O2S2/c1-35(2,3)47(45)41-33-26-12-8-7-11-25(26)19-36(33)15-17-42(18-16-36)29-20-39-30(21-38-29)46-28-14-13-27-31(32(28)37)34(44)43(23-40-27)22-24-9-5-4-6-10-24/h4-14,20-21,23,33,41H,15-19,22H2,1-3H3/t33-,47?/m1/s1.

What are the key properties of [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 685.32 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174033704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).