3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

C25H15FN4OS — CID 135393895

About 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 135393895) has the molecular formula C25H15FN4OS and a molecular weight of 438.49 g/mol. Its IUPAC name is 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 135393895
• Molecular Formula: C25H15FN4OS
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.10
• IUPAC Name: 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1c(N)nc2sc(C(=O)c3ccc4ccccc4c3)c(N)c2c1-c1cccc(F)c1
• InChI: InChI=1S/C25H15FN4OS/c26-17-7-3-6-15(11-17)19-18(12-27)24(29)30-25-20(19)21(28)23(32-25)22(31)16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,28H2,(H2,29,30)
• InChIKey: WSEIXQHSHVTMIQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 135393895) is 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccc4ccccc4c3)c(N)c2c1-c1cccc(F)c1.

What is the InChIKey of 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is WSEIXQHSHVTMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4OS/c26-17-7-3-6-15(11-17)19-18(12-27)24(29)30-25-20(19)21(28)23(32-25)22(31)16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,28H2,(H2,29,30).

What are the key properties of 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135393895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).