(4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

C24H15BrClN3O3S — CID 98147175

About (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

(4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 98147175) has the molecular formula C24H15BrClN3O3S and a molecular weight of 540.83 g/mol. Its IUPAC name is (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• PubChem CID: 98147175
• Molecular Formula: C24H15BrClN3O3S
• Molecular Weight: 540.83 g/mol
• Exact Mass: 538.97
• IUPAC Name: (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• SMILES: N#CC1=C(N)S[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccc(-c2ccccc2Cl)o1
• InChI: InChI=1S/C24H15BrClN3O3S/c25-12-5-7-13(8-6-12)29-23(30)20-19(15(11-27)22(28)33-21(20)24(29)31)18-10-9-17(32-18)14-3-1-2-4-16(14)26/h1-10,19-21H,28H2/t19-,20+,21-/m0/s1
• InChIKey: SXQSZXDOGTXURA-HBMCJLEFSA-N
• XLogP: 5.44
• TPSA: 100.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	5.44
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 (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The IUPAC name of (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 98147175) is (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

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

The canonical SMILES for (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is N#CC1=C(N)S[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccc(-c2ccccc2Cl)o1.

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

The InChIKey is SXQSZXDOGTXURA-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H15BrClN3O3S/c25-12-5-7-13(8-6-12)29-23(30)20-19(15(11-27)22(28)33-21(20)24(29)31)18-10-9-17(32-18)14-3-1-2-4-16(14)26/h1-10,19-21H,28H2/t19-,20+,21-/m0/s1.

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

(4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 540.83 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 98147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).