[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone

C17H24N4O4S — CID 70707893

IUPAC[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
SMILESCCCn1nccc1C(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H24N4O4S/c1-2-7-21-13(5-6-18-21)17(23)20-9-8-19(16(22)12-3-4-12)14-10-26(24,25)11-15(14)20/h5-6,12,14-15H,2-4,7-11H2,1H3/t14-,15+/m1/s1
InChIKeyCLDUYSVSUUQESL-CABCVRRESA-N
MW380.47 g/mol
LogP0.15
Rot. Bonds4

About [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone

[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone (PubChem CID 70707893) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
PubChem CID70707893
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
SMILESCCCn1nccc1C(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H24N4O4S/c1-2-7-21-13(5-6-18-21)17(23)20-9-8-19(16(22)12-3-4-12)14-10-26(24,25)11-15(14)20/h5-6,12,14-15H,2-4,7-11H2,1H3/t14-,15+/m1/s1
InChIKeyCLDUYSVSUUQESL-CABCVRRESA-N
XLogP0.15
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone (CID 70707893) is [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone is CCCn1nccc1C(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The InChIKey is CLDUYSVSUUQESL-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-2-7-21-13(5-6-18-21)17(23)20-9-8-19(16(22)12-3-4-12)14-10-26(24,25)11-15(14)20/h5-6,12,14-15H,2-4,7-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
[(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone has a molecular weight of 380.47 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-4-(2-propylpyrazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 70707893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).