2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile

C19H12FN5O3S — CID 15953607

About 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile

2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 15953607) has the molecular formula C19H12FN5O3S and a molecular weight of 409.40 g/mol. Its IUPAC name is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 15953607
• Molecular Formula: C19H12FN5O3S
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.06
• IUPAC Name: 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N)nc2c(c1N)C(Sc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2
• InChI: InChI=1S/C19H12FN5O3S/c20-9-1-4-11(5-2-9)29-17-12-7-10(25(26)27)3-6-14(12)28-19-15(17)16(22)13(8-21)18(23)24-19/h1-7,17H,(H4,22,23,24)
• InChIKey: ASPODQZKGLLPJN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 15953607) is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1N)C(Sc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2.

What is the InChIKey of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The InChIKey is ASPODQZKGLLPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5O3S/c20-9-1-4-11(5-2-9)29-17-12-7-10(25(26)27)3-6-14(12)28-19-15(17)16(22)13(8-21)18(23)24-19/h1-7,17H,(H4,22,23,24).

What are the key properties of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 409.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 15953607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).