1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one

C16H24N4O4S — CID 70712790

IUPAC1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H24N4O4S/c1-10(2)6-15(21)19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(3)17-18-12/h7,10,13-14H,4-6,8-9H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyJXTCCVLLDDUJKN-KGLIPLIRSA-N
MW368.46 g/mol
LogP0.21
Rot. Bonds3

About 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one

1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (PubChem CID 70712790) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
PubChem CID70712790
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H24N4O4S/c1-10(2)6-15(21)19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(3)17-18-12/h7,10,13-14H,4-6,8-9H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyJXTCCVLLDDUJKN-KGLIPLIRSA-N
XLogP0.21
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (CID 70712790) is 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is Cc1cc(C(=O)N2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JXTCCVLLDDUJKN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-10(2)6-15(21)19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(3)17-18-12/h7,10,13-14H,4-6,8-9H2,1-3H3,(H,17,18)/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one has a molecular weight of 368.46 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(5-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 70712790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).