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

C22H25ClN2O3S — CID 38997728

IUPAC(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-16-9-10-18(12-19(16)23)25-21-15-29(27,28)14-20(21)24(13-22(25)26)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-15H2,1H3/t20-,21+/m0/s1
InChIKeyIFBZBYBZEXTUNP-LEWJYISDSA-N
MW432.97 g/mol
LogP3.10
Rot. Bonds5

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

(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 38997728) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID38997728
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-16-9-10-18(12-19(16)23)25-21-15-29(27,28)14-20(21)24(13-22(25)26)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-15H2,1H3/t20-,21+/m0/s1
InChIKeyIFBZBYBZEXTUNP-LEWJYISDSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 38997728) is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl.
What is the InChIKey of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is IFBZBYBZEXTUNP-LEWJYISDSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-16-9-10-18(12-19(16)23)25-21-15-29(27,28)14-20(21)24(13-22(25)26)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 432.97 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 38997728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).