4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C22H25ClN2O6S — CID 45370113

IUPAC4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-29-16-4-6-17(7-5-16)31-10-9-24-12-22(26)25(20-14-32(27,28)13-19(20)24)15-3-8-21(30-2)18(23)11-15/h3-8,11,19-20H,9-10,12-14H2,1-2H3
InChIKeyNTXBXKXWUBPQID-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.25
Rot. Bonds7

About 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 45370113) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID45370113
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-29-16-4-6-17(7-5-16)31-10-9-24-12-22(26)25(20-14-32(27,28)13-19(20)24)15-3-8-21(30-2)18(23)11-15/h3-8,11,19-20H,9-10,12-14H2,1-2H3
InChIKeyNTXBXKXWUBPQID-UHFFFAOYSA-N
XLogP2.25
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)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)-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
(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
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-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42345003
(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,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42345018
(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
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
4-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369916
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 45370113) is 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is NTXBXKXWUBPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-29-16-4-6-17(7-5-16)31-10-9-24-12-22(26)25(20-14-32(27,28)13-19(20)24)15-3-8-21(30-2)18(23)11-15/h3-8,11,19-20H,9-10,12-14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 480.97 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 45370113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).