4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C19H25BrN2O3S — CID 45369797

IUPAC4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCCC2)C2CS(=O)(=O)CC2N1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O3S/c20-14-7-9-16(10-8-14)22-18-13-26(24,25)12-17(18)21(11-19(22)23)15-5-3-1-2-4-6-15/h7-10,15,17-18H,1-6,11-13H2
InChIKeyMMOFNVSYNNVNOS-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.99
Rot. Bonds2

About 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 45369797) has the molecular formula C19H25BrN2O3S and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID45369797
Molecular FormulaC19H25BrN2O3S
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC Name4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCCC2)C2CS(=O)(=O)CC2N1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O3S/c20-14-7-9-16(10-8-14)22-18-13-26(24,25)12-17(18)21(11-19(22)23)15-5-3-1-2-4-6-15/h7-10,15,17-18H,1-6,11-13H2
InChIKeyMMOFNVSYNNVNOS-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 45369797) is 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(C2CCCCCC2)C2CS(=O)(=O)CC2N1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is MMOFNVSYNNVNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3S/c20-14-7-9-16(10-8-14)22-18-13-26(24,25)12-17(18)21(11-19(22)23)15-5-3-1-2-4-6-15/h7-10,15,17-18H,1-6,11-13H2.
What are the key properties of 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 441.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-cycloheptyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 45369797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).