(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

C20H20BrFN2O3S — CID 51491873

IUPAC(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
SMILESO=C1CN(CCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O3S/c21-15-3-7-17(8-4-15)24-19-13-28(26,27)12-18(19)23(11-20(24)25)10-9-14-1-5-16(22)6-2-14/h1-8,18-19H,9-13H2/t18-,19-/m0/s1
InChIKeyPANAMGPODUOTPE-OALUTQOASA-N
MW467.36 g/mol
LogP2.65
Rot. Bonds4

About (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

(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 (PubChem CID 51491873) has the molecular formula C20H20BrFN2O3S and a molecular weight of 467.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51491873
Molecular FormulaC20H20BrFN2O3S
Molecular Weight467.36 g/mol
Exact Mass466.04
IUPAC Name(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
SMILESO=C1CN(CCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O3S/c21-15-3-7-17(8-4-15)24-19-13-28(26,27)12-18(19)23(11-20(24)25)10-9-14-1-5-16(22)6-2-14/h1-8,18-19H,9-13H2/t18-,19-/m0/s1
InChIKeyPANAMGPODUOTPE-OALUTQOASA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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)-4-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491877
(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124765
(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-[2-(2-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100892557
(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
(4aR,7aR)-6,6-dioxo-4-phenyl-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332847
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369698
(4aS,7aS)-4-(3-chlorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100892945
(4aS,7aR)-4-(3-methoxyphenyl)-6,6-dioxo-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42333031

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(CCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1.
What is the InChIKey of (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?
The InChIKey is PANAMGPODUOTPE-OALUTQOASA-N. The full InChI is InChI=1S/C20H20BrFN2O3S/c21-15-3-7-17(8-4-15)24-19-13-28(26,27)12-18(19)23(11-20(24)25)10-9-14-1-5-16(22)6-2-14/h1-8,18-19H,9-13H2/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51491873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).