7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C33H30ClFN6O2S — CID 171413391

About 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 171413391) has the molecular formula C33H30ClFN6O2S and a molecular weight of 629.16 g/mol. Its IUPAC name is 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 171413391
• Molecular Formula: C33H30ClFN6O2S
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.18
• IUPAC Name: 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-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)nc3cc(-c4cccc5sccc45)c(Cl)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H30ClFN6O2S/c1-20(35)33(42)41-12-11-40(18-22(41)17-37-2)31-26-14-28(34)25(23-7-4-8-30-24(23)9-13-44-30)15-29(26)38-32(27(31)16-36)43-19-21-6-5-10-39(21)3/h4,7-9,13-15,21-22H,1,5-6,10-12,17-19H2,3H3/t21-,22-/m0/s1
• InChIKey: ZUVSIGHQGIAEKX-VXKWHMMOSA-N
• XLogP: 6.53
• 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	629.16
LogP ≤ 5	6.53
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-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 171413391) is 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-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)nc3cc(-c4cccc5sccc45)c(Cl)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is ZUVSIGHQGIAEKX-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H30ClFN6O2S/c1-20(35)33(42)41-12-11-40(18-22(41)17-37-2)31-26-14-28(34)25(23-7-4-8-30-24(23)9-13-44-30)15-29(26)38-32(27(31)16-36)43-19-21-6-5-10-39(21)3/h4,7-9,13-15,21-22H,1,5-6,10-12,17-19H2,3H3/t21-,22-/m0/s1.

What are the key properties of 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 629.16 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-4-yl)-6-chloro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 171413391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).