(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

C23H27FN2O3S — CID 42271244

IUPAC(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
SMILESCC(C)(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C23H27FN2O3S/c1-23(2,3)17-6-10-19(11-7-17)26-21-15-30(28,29)14-20(21)25(13-22(26)27)12-16-4-8-18(24)9-5-16/h4-11,20-21H,12-15H2,1-3H3/t20-,21+/m1/s1
InChIKeySZQCFMWDXRZKQR-RTWAWAEBSA-N
MW430.55 g/mol
LogP3.14
Rot. Bonds3

About (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

(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 (PubChem CID 42271244) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42271244
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name(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
SMILESCC(C)(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C23H27FN2O3S/c1-23(2,3)17-6-10-19(11-7-17)26-21-15-30(28,29)14-20(21)25(13-22(26)27)12-16-4-8-18(24)9-5-16/h4-11,20-21H,12-15H2,1-3H3/t20-,21+/m1/s1
InChIKeySZQCFMWDXRZKQR-RTWAWAEBSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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,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)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
(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
(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271271
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997698

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is SZQCFMWDXRZKQR-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-23(2,3)17-6-10-19(11-7-17)26-21-15-30(28,29)14-20(21)25(13-22(26)27)12-16-4-8-18(24)9-5-16/h4-11,20-21H,12-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42271244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).