2-[4-[(2S)-3-methoxy-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

C32H38N6O4S — CID 164982345

About 2-[4-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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 164982345) has the molecular formula C32H38N6O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[4-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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: 164982345
• Molecular Formula: C32H38N6O4S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-[4-[(2S)-3-methoxy-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(Sc4ccccc4CC2OC)C3=O)CC1CC#N
• InChI: InChI=1S/C32H38N6O4S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-24-11-13-32(26(41-3)18-21-8-5-6-10-25(21)43-32)29(40)28(24)34-31(35-30)42-20-23-9-7-15-36(23)2/h4-6,8,10,22-23,26H,1,7,9,11-13,15-20H2,2-3H3/t22?,23?,26?,32-/m0/s1
• InChIKey: LBGISJHUDSKRBU-LAJPKYMUSA-N
• XLogP: 3.30
• TPSA: 111.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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 164982345) is 2-[4-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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(Sc4ccccc4CC2OC)C3=O)CC1CC#N.

What is the InChIKey of 2-[4-[(2S)-3-methoxy-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 LBGISJHUDSKRBU-LAJPKYMUSA-N. The full InChI is InChI=1S/C32H38N6O4S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-24-11-13-32(26(41-3)18-21-8-5-6-10-25(21)43-32)29(40)28(24)34-31(35-30)42-20-23-9-7-15-36(23)2/h4-6,8,10,22-23,26H,1,7,9,11-13,15-20H2,2-3H3/t22?,23?,26?,32-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-methoxy-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-[(2S)-3-methoxy-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 602.76 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-methoxy-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 164982345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).