2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H38N6O3S — CID 166651950

About 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166651950) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166651950
• Molecular Formula: C31H38N6O3S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(C3)CS(=O)Cc3ccccc32)C[C@@H]1CC#N
• InChI: InChI=1S/C31H38N6O3S/c1-3-28(38)37-16-15-36(18-23(37)11-13-32)29-25-10-12-31(21-41(39)20-22-7-4-5-9-26(22)31)17-27(25)33-30(34-29)40-19-24-8-6-14-35(24)2/h3-5,7,9,23-24H,1,6,8,10-12,14-21H2,2H3/t23-,24-,31?,41?/m0/s1
• InChIKey: KBLAMHGULYKQQP-CXMSQDBJSA-N
• XLogP: 2.76
• TPSA: 102.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166651950) is 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(C3)CS(=O)Cc3ccccc32)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KBLAMHGULYKQQP-CXMSQDBJSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-3-28(38)37-16-15-36(18-23(37)11-13-32)29-25-10-12-31(21-41(39)20-22-7-4-5-9-26(22)31)17-27(25)33-30(34-29)40-19-24-8-6-14-35(24)2/h3-5,7,9,23-24H,1,6,8,10-12,14-21H2,2H3/t23-,24-,31?,41?/m0/s1.

What are the key properties of 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 574.75 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).