(4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

C21H16BrN3O3S — CID 51528269

About (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

(4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 51528269) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• PubChem CID: 51528269
• Molecular Formula: C21H16BrN3O3S
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.01
• IUPAC Name: (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• SMILES: COc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C21H16BrN3O3S/c1-28-14-8-2-11(3-9-14)16-15(10-23)19(24)29-18-17(16)20(26)25(21(18)27)13-6-4-12(22)5-7-13/h2-9,16-18H,24H2,1H3/t16-,17+,18+/m1/s1
• InChIKey: RYQZQTPYOPTEQD-SQNIBIBYSA-N
• XLogP: 3.54
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The IUPAC name of (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 51528269) is (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

What is the SMILES notation for (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The canonical SMILES for (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1.

What is the InChIKey of (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The InChIKey is RYQZQTPYOPTEQD-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c1-28-14-8-2-11(3-9-14)16-15(10-23)19(24)29-18-17(16)20(26)25(21(18)27)13-6-4-12(22)5-7-13/h2-9,16-18H,24H2,1H3/t16-,17+,18+/m1/s1.

What are the key properties of (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

(4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 470.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 51528269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).