(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H20Cl2N2O4S — CID 51491827

About (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 51491827) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 51491827
• Molecular Formula: C20H20Cl2N2O4S
• Molecular Weight: 455.36 g/mol
• Exact Mass: 454.05
• IUPAC Name: (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
• InChI: InChI=1S/C20H20Cl2N2O4S/c1-28-19-7-6-14(8-16(19)22)24-18-12-29(26,27)11-17(18)23(10-20(24)25)9-13-4-2-3-5-15(13)21/h2-8,17-18H,9-12H2,1H3/t17-,18+/m1/s1
• InChIKey: UAKCPQREFBVLJZ-MSOLQXFVSA-N
• XLogP: 3.02
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.36
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The IUPAC name of (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 51491827) is (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

What is the SMILES notation for (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The canonical SMILES for (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.

What is the InChIKey of (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The InChIKey is UAKCPQREFBVLJZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-28-19-7-6-14(8-16(19)22)24-18-12-29(26,27)11-17(18)23(10-20(24)25)9-13-4-2-3-5-15(13)21/h2-8,17-18H,9-12H2,1H3/t17-,18+/m1/s1.

What are the key properties of (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 455.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 51491827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).