9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile

C25H29FN4O3S — CID 46939998

About 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile

9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile (PubChem CID 46939998) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile.

Molecular Properties

• Compound Name: 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
• PubChem CID: 46939998
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
• SMILES: CCNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)c(C#N)sc4n(C4CC4)c3c2OC)C1
• InChI: InChI=1S/C25H29FN4O3S/c1-5-28-25(2,3)13-8-9-29(12-13)20-16(26)10-15-19(23(20)33-4)30(14-6-7-14)24-18(21(15)31)22(32)17(11-27)34-24/h10,13-14,28,32H,5-9,12H2,1-4H3/t13-/m1/s1
• InChIKey: VCUXXCAQNSBMNV-CYBMUJFWSA-N
• XLogP: 4.49
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile?

The IUPAC name of 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile (CID 46939998) is 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile.

What is the SMILES notation for 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile?

The canonical SMILES for 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile is CCNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)c(C#N)sc4n(C4CC4)c3c2OC)C1.

What is the InChIKey of 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile?

The InChIKey is VCUXXCAQNSBMNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-5-28-25(2,3)13-8-9-29(12-13)20-16(26)10-15-19(23(20)33-4)30(14-6-7-14)24-18(21(15)31)22(32)17(11-27)34-24/h10,13-14,28,32H,5-9,12H2,1-4H3/t13-/m1/s1.

What are the key properties of 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile?

9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile is sourced from PubChem (CID 46939998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).