7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C34H35FN6O2S — CID 171414024

About 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 171414024) has the molecular formula C34H35FN6O2S and a molecular weight of 610.76 g/mol. Its IUPAC name is 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 171414024
• Molecular Formula: C34H35FN6O2S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.25
• IUPAC Name: 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C34H35FN6O2S/c1-4-29(42)41-16-15-40(20-24(41)19-37-2)32-27-13-12-25(26-11-5-8-22-9-7-17-44-33(22)26)30(35)31(27)38-34(28(32)18-36)43-21-23-10-6-14-39(23)3/h4-5,8,11-13,23-24H,1,6-7,9-10,14-17,19-21H2,3H3/t23-,24-/m0/s1
• InChIKey: BIPFCUBALLBJAI-ZEQRLZLVSA-N
• XLogP: 5.55
• TPSA: 77.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 171414024) is 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is BIPFCUBALLBJAI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H35FN6O2S/c1-4-29(42)41-16-15-40(20-24(41)19-37-2)32-27-13-12-25(26-11-5-8-22-9-7-17-44-33(22)26)30(35)31(27)38-34(28(32)18-36)43-21-23-10-6-14-39(23)3/h4-5,8,11-13,23-24H,1,6-7,9-10,14-17,19-21H2,3H3/t23-,24-/m0/s1.

What are the key properties of 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 610.76 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 171414024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).