2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C30H15F5N2O4S2 — CID 91361487

About 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 91361487) has the molecular formula C30H15F5N2O4S2 and a molecular weight of 626.58 g/mol. Its IUPAC name is 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 91361487
• Molecular Formula: C30H15F5N2O4S2
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.04
• IUPAC Name: 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: N#CC(=Cc1ccc(-c2ccc(-c3cc4cc5c(cc4oc3=O)N(c3c(F)c(F)c(F)c(F)c3F)CCC5)s2)s1)C(=O)O
• InChI: InChI=1S/C30H15F5N2O4S2/c31-23-24(32)26(34)28(27(35)25(23)33)37-7-1-2-13-8-14-10-17(30(40)41-19(14)11-18(13)37)20-5-6-22(43-20)21-4-3-16(42-21)9-15(12-36)29(38)39/h3-6,8-11H,1-2,7H2,(H,38,39)
• InChIKey: KPYIXMNCKCEWIC-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 91361487) is 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#CC(=Cc1ccc(-c2ccc(-c3cc4cc5c(cc4oc3=O)N(c3c(F)c(F)c(F)c(F)c3F)CCC5)s2)s1)C(=O)O.

What is the InChIKey of 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is KPYIXMNCKCEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F5N2O4S2/c31-23-24(32)26(34)28(27(35)25(23)33)37-7-1-2-13-8-14-10-17(30(40)41-19(14)11-18(13)37)20-5-6-22(43-20)21-4-3-16(42-21)9-15(12-36)29(38)39/h3-6,8-11H,1-2,7H2,(H,38,39).

What are the key properties of 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 626.58 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91361487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).