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

C19H14ClN3O3S — CID 124718658

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

(4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 124718658) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• PubChem CID: 124718658
• Molecular Formula: C19H14ClN3O3S
• Molecular Weight: 399.86 g/mol
• Exact Mass: 399.04
• IUPAC Name: (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccco4)C(C#N)=C(N)S[C@H]3C2=O)cc1Cl
• InChI: InChI=1S/C19H14ClN3O3S/c1-9-4-5-10(7-12(9)20)23-18(24)15-14(13-3-2-6-26-13)11(8-21)17(22)27-16(15)19(23)25/h2-7,14-16H,22H2,1H3/t14-,15-,16-/m1/s1
• InChIKey: DEGSFFNJGRWOOP-BZUAXINKSA-N
• XLogP: 3.32
• TPSA: 100.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.86
LogP ≤ 5	3.32
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,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The IUPAC name of (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 124718658) is (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

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

The canonical SMILES for (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccco4)C(C#N)=C(N)S[C@H]3C2=O)cc1Cl.

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

The InChIKey is DEGSFFNJGRWOOP-BZUAXINKSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-9-4-5-10(7-12(9)20)23-18(24)15-14(13-3-2-6-26-13)11(8-21)17(22)27-16(15)19(23)25/h2-7,14-16H,22H2,1H3/t14-,15-,16-/m1/s1.

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

(4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 399.86 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 124718658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).