(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C18H23ClN2O3S — CID 51491951

IUPAC(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O3S/c19-13-5-4-8-15(9-13)21-17-12-25(23,24)11-16(17)20(10-18(21)22)14-6-2-1-3-7-14/h4-5,8-9,14,16-17H,1-3,6-7,10-12H2/t16-,17+/m1/s1
InChIKeyFFDZTJFXYDYZAC-SJORKVTESA-N
MW382.91 g/mol
LogP2.49
Rot. Bonds2

About (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 51491951) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID51491951
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O3S/c19-13-5-4-8-15(9-13)21-17-12-25(23,24)11-16(17)20(10-18(21)22)14-6-2-1-3-7-14/h4-5,8-9,14,16-17H,1-3,6-7,10-12H2/t16-,17+/m1/s1
InChIKeyFFDZTJFXYDYZAC-SJORKVTESA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491662
(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751728
(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751959
(4aS,7aR)-1-cyclohexyl-4-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997495
(4aR,7aR)-4-(3-chlorophenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346692
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7283170
3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3152855
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)-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
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octane
CID 22337597

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 51491951) is (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-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-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(C2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1.
What is the InChIKey of (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is FFDZTJFXYDYZAC-SJORKVTESA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c19-13-5-4-8-15(9-13)21-17-12-25(23,24)11-16(17)20(10-18(21)22)14-6-2-1-3-7-14/h4-5,8-9,14,16-17H,1-3,6-7,10-12H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 382.91 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 51491951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).