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

C21H27ClN2O4S — CID 42345003

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

(4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42345003) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 42345003
• Molecular Formula: C21H27ClN2O4S
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.14
• IUPAC Name: (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
• InChI: InChI=1S/C21H27ClN2O4S/c1-28-20-8-7-16(11-17(20)22)24-19-14-29(26,27)13-18(19)23(12-21(24)25)10-9-15-5-3-2-4-6-15/h5,7-8,11,18-19H,2-4,6,9-10,12-14H2,1H3/t18-,19-/m1/s1
• InChIKey: KRNPQIKNBDLUNV-RTBURBONSA-N
• XLogP: 3.05
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42345003) is (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

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

The canonical SMILES for (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl.

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

The InChIKey is KRNPQIKNBDLUNV-RTBURBONSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-28-20-8-7-16(11-17(20)22)24-19-14-29(26,27)13-18(19)23(12-21(24)25)10-9-15-5-3-2-4-6-15/h5,7-8,11,18-19H,2-4,6,9-10,12-14H2,1H3/t18-,19-/m1/s1.

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

(4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 438.98 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42345003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).