(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

C21H23BrN2O4S — CID 100892557

IUPAC(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
SMILESCOc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H23BrN2O4S/c1-28-20-5-3-2-4-15(20)10-11-23-12-21(25)24(17-8-6-16(22)7-9-17)19-14-29(26,27)13-18(19)23/h2-9,18-19H,10-14H2,1H3/t18-,19-/m1/s1
InChIKeyUCQSOCYNGGBCGW-RTBURBONSA-N
MW479.40 g/mol
LogP2.51
Rot. Bonds5

About (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

(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 (PubChem CID 100892557) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100892557
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name(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
SMILESCOc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H23BrN2O4S/c1-28-20-5-3-2-4-15(20)10-11-23-12-21(25)24(17-8-6-16(22)7-9-17)19-14-29(26,27)13-18(19)23/h2-9,18-19H,10-14H2,1H3/t18-,19-/m1/s1
InChIKeyUCQSOCYNGGBCGW-RTBURBONSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aR,7aS)-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100887823
(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,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,7aR)-4-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694759
(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751727
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,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
(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
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491827
(4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997527
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is UCQSOCYNGGBCGW-RTBURBONSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-28-20-5-3-2-4-15(20)10-11-23-12-21(25)24(17-8-6-16(22)7-9-17)19-14-29(26,27)13-18(19)23/h2-9,18-19H,10-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100892557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).