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

C19H18ClFN2O3S — CID 100891080

IUPAC(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN2O3S/c20-14-3-7-16(8-4-14)23-18-12-27(25,26)11-17(18)22(10-19(23)24)9-13-1-5-15(21)6-2-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyTWGUTCGVVPIZHT-QZTJIDSGSA-N
MW408.88 g/mol
LogP2.49
Rot. Bonds3

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

(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 100891080) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID100891080
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClFN2O3S/c20-14-3-7-16(8-4-14)23-18-12-27(25,26)11-17(18)22(10-19(23)24)9-13-1-5-15(21)6-2-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyTWGUTCGVVPIZHT-QZTJIDSGSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Related Compounds

(4aS,7aS)-4-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100892833
(4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124762
(4aR,7aS)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271244
4-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543459
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976
(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332977
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370277
(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346874
(4aR,7aR)-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491873
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 100891080) is (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-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-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1.
What is the InChIKey of (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is TWGUTCGVVPIZHT-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c20-14-3-7-16(8-4-14)23-18-12-27(25,26)11-17(18)22(10-19(23)24)9-13-1-5-15(21)6-2-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1.
What are the key properties of (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 408.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 100891080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).