[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

C14H22N4O3S — CID 72854015

IUPAC[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1
InChIInChI=1S/C14H22N4O3S/c1-3-5-17-7-11(10(2)16-17)14(19)18-6-4-15-12-8-22(20,21)9-13(12)18/h7,12-13,15H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyXJEFDPXTVDOZRJ-QWHCGFSZSA-N
MW326.42 g/mol
LogP-0.19
Rot. Bonds3

About [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 72854015) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID72854015
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1
InChIInChI=1S/C14H22N4O3S/c1-3-5-17-7-11(10(2)16-17)14(19)18-6-4-15-12-8-22(20,21)9-13(12)18/h7,12-13,15H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyXJEFDPXTVDOZRJ-QWHCGFSZSA-N
XLogP-0.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (CID 72854015) is [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1.
What is the InChIKey of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is XJEFDPXTVDOZRJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-5-17-7-11(10(2)16-17)14(19)18-6-4-15-12-8-22(20,21)9-13(12)18/h7,12-13,15H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 72854015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).