2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile

C26H16Br2N4O4S — CID 3130931

About 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 3130931) has the molecular formula C26H16Br2N4O4S and a molecular weight of 640.31 g/mol. Its IUPAC name is 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
• PubChem CID: 3130931
• Molecular Formula: C26H16Br2N4O4S
• Molecular Weight: 640.31 g/mol
• Exact Mass: 637.93
• IUPAC Name: 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
• SMILES: CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1
• InChI: InChI=1S/C26H16Br2N4O4S/c1-2-35-16-5-3-13(4-6-16)22-18(10-29)24(31)32-25(19(22)11-30)37-12-21(33)17-8-14-7-15(27)9-20(28)23(14)36-26(17)34/h3-9H,2,12H2,1H3,(H2,31,32)
• InChIKey: SWGZJGXCZFJFMW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 143.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.31
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 3130931) is 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile is CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1.

What is the InChIKey of 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?

The InChIKey is SWGZJGXCZFJFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2N4O4S/c1-2-35-16-5-3-13(4-6-16)22-18(10-29)24(31)32-25(19(22)11-30)37-12-21(33)17-8-14-7-15(27)9-20(28)23(14)36-26(17)34/h3-9H,2,12H2,1H3,(H2,31,32).

What are the key properties of 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?

2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 640.31 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-(6,8-dibromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).