2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

C20H15N5OS2 — CID 23540297

About 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 23540297) has the molecular formula C20H15N5OS2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 23540297
• Molecular Formula: C20H15N5OS2
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.07
• IUPAC Name: 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
• SMILES: Cc1nc(CSc2nc(N)c(C#N)c(-c3ccc4c(c3)CCO4)c2C#N)cs1
• InChI: InChI=1S/C20H15N5OS2/c1-11-24-14(9-27-11)10-28-20-16(8-22)18(15(7-21)19(23)25-20)13-2-3-17-12(6-13)4-5-26-17/h2-3,6,9H,4-5,10H2,1H3,(H2,23,25)
• InChIKey: FACCWYYMUWXHCW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 23540297) is 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is Cc1nc(CSc2nc(N)c(C#N)c(-c3ccc4c(c3)CCO4)c2C#N)cs1.

What is the InChIKey of 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?

The InChIKey is FACCWYYMUWXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS2/c1-11-24-14(9-27-11)10-28-20-16(8-22)18(15(7-21)19(23)25-20)13-2-3-17-12(6-13)4-5-26-17/h2-3,6,9H,4-5,10H2,1H3,(H2,23,25).

What are the key properties of 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?

2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 405.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23540297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).