2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C63H75ClN12O5S2 — CID 165075844

About 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 165075844) has the molecular formula C63H75ClN12O5S2 and a molecular weight of 1179.96 g/mol. Its IUPAC name is 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 165075844
• Molecular Formula: C63H75ClN12O5S2
• Molecular Weight: 1179.96 g/mol
• Exact Mass: 1178.51
• IUPAC Name: 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@]2(CCc4c(C)cccc4S2)C3=O)CC1CC#N.C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@]2(Cc4cccc(Cl)c4CS2)C3)CC1CC#N
• InChI: InChI=1S/C32H38N6O3S.C31H37ClN6O2S/c1-4-27(39)38-18-17-37(19-22(38)12-15-33)30-25-11-14-32(13-10-24-21(2)7-5-9-26(24)42-32)29(40)28(25)34-31(35-30)41-20-23-8-6-16-36(23)3;1-3-28(39)38-15-14-37(18-22(38)10-12-33)29-24-9-11-31(16-21-6-4-8-26(32)25(21)20-41-31)17-27(24)34-30(35-29)40-19-23-7-5-13-36(23)2/h4-5,7,9,22-23H,1,6,8,10-14,16-20H2,2-3H3;3-4,6,8,22-23H,1,5,7,9-11,13-20H2,2H3/t22?,23?,32-;22?,23?,31-/m01/s1
• InChIKey: UHDMSJSCPYKWGN-ZEIHMVBDSA-N
• XLogP: 8.42
• TPSA: 188.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 165075844) is 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@]2(CCc4c(C)cccc4S2)C3=O)CC1CC#N.C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@]2(Cc4cccc(Cl)c4CS2)C3)CC1CC#N.

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

The InChIKey is UHDMSJSCPYKWGN-ZEIHMVBDSA-N. The full InChI is InChI=1S/C32H38N6O3S.C31H37ClN6O2S/c1-4-27(39)38-18-17-37(19-22(38)12-15-33)30-25-11-14-32(13-10-24-21(2)7-5-9-26(24)42-32)29(40)28(25)34-31(35-30)41-20-23-8-6-16-36(23)3;1-3-28(39)38-15-14-37(18-22(38)10-12-33)29-24-9-11-31(16-21-6-4-8-26(32)25(21)20-41-31)17-27(24)34-30(35-29)40-19-23-7-5-13-36(23)2/h4-5,7,9,22-23H,1,6,8,10-14,16-20H2,2-3H3;3-4,6,8,22-23H,1,5,7,9-11,13-20H2,2H3/t22?,23?,32-;22?,23?,31-/m01/s1.

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

2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1179.96 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-8-chloro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[(2R)-5-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 165075844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).