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

C21H30N2O3S — CID 50751959

IUPAC(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
InChIInChI=1S/C21H30N2O3S/c1-15-9-10-18(11-16(15)2)23-20-14-27(25,26)13-19(20)22(12-21(23)24)17-7-5-3-4-6-8-17/h9-11,17,19-20H,3-8,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyFBIOHCPRVGREDM-VQTJNVASSA-N
MW390.55 g/mol
LogP2.84
Rot. Bonds2

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

(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 50751959) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID50751959
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
InChIInChI=1S/C21H30N2O3S/c1-15-9-10-18(11-16(15)2)23-20-14-27(25,26)13-19(20)22(12-21(23)24)17-7-5-3-4-6-8-17/h9-11,17,19-20H,3-8,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyFBIOHCPRVGREDM-VQTJNVASSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (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) is (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C.
What is the InChIKey of (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is FBIOHCPRVGREDM-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-15-9-10-18(11-16(15)2)23-20-14-27(25,26)13-19(20)22(12-21(23)24)17-7-5-3-4-6-8-17/h9-11,17,19-20H,3-8,12-14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 390.55 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 50751959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).