(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

C21H23ClN2O4S — CID 100892945

IUPAC(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
SMILESCOc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-28-18-7-5-15(6-8-18)9-10-23-12-21(25)24(17-4-2-3-16(22)11-17)20-14-29(26,27)13-19(20)23/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyYVJDCEFVMSNCDZ-WOJBJXKFSA-N
MW434.95 g/mol
LogP2.41
Rot. Bonds5

About (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

(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 (PubChem CID 100892945) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100892945
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name(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
SMILESCOc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-28-18-7-5-15(6-8-18)9-10-23-12-21(25)24(17-4-2-3-16(22)11-17)20-14-29(26,27)13-19(20)23/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyYVJDCEFVMSNCDZ-WOJBJXKFSA-N
XLogP2.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
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
4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide
CID 45369986
(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
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
(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
(4aR,7aS)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886978
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is YVJDCEFVMSNCDZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-28-18-7-5-15(6-8-18)9-10-23-12-21(25)24(17-4-2-3-16(22)11-17)20-14-29(26,27)13-19(20)23/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.95 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).