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

C31H43ClN6O2S — CID 155336363

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

2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336363) has the molecular formula C31H43ClN6O2S and a molecular weight of 599.25 g/mol. Its IUPAC name is 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336363
• Molecular Formula: C31H43ClN6O2S
• Molecular Weight: 599.25 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2cc(Cl)ccc2CS4)CC1CC#N
• InChI: InChI=1S/C31H43ClN6O2S/c1-3-28(39)38-14-13-37(18-24(38)9-11-33)29-26-8-10-31(16-22-15-23(32)7-6-21(22)20-41-31)17-27(26)34-30(35-29)40-19-25-5-4-12-36(25)2/h3,6-7,15,24-27,29-30,34-35H,1,4-5,8-10,12-14,16-20H2,2H3/t24?,25?,26?,27?,29?,30?,31-/m0/s1
• InChIKey: BYXVDEGATDVVNA-LAVHPUQJSA-N
• XLogP: 3.56
• TPSA: 83.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.25
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
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-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336363) is 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2cc(Cl)ccc2CS4)CC1CC#N.

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

The InChIKey is BYXVDEGATDVVNA-LAVHPUQJSA-N. The full InChI is InChI=1S/C31H43ClN6O2S/c1-3-28(39)38-14-13-37(18-24(38)9-11-33)29-26-8-10-31(16-22-15-23(32)7-6-21(22)20-41-31)17-27(26)34-30(35-29)40-19-25-5-4-12-36(25)2/h3,6-7,15,24-27,29-30,34-35H,1,4-5,8-10,12-14,16-20H2,2H3/t24?,25?,26?,27?,29?,30?,31-/m0/s1.

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

2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 599.25 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-6-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).