(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C19H26N4O2S — CID 70711665

IUPAC(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cc(C)c(CN2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(-n2cccn2)c1
InChIInChI=1S/C19H26N4O2S/c1-14-9-15(2)16(17(10-14)23-6-4-5-20-23)11-22-8-7-21(3)18-12-26(24,25)13-19(18)22/h4-6,9-10,18-19H,7-8,11-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyWTJXAIOSLKGLLK-MOPGFXCFSA-N
MW374.51 g/mol
LogP1.40
Rot. Bonds3

About (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70711665) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70711665
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cc(C)c(CN2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(-n2cccn2)c1
InChIInChI=1S/C19H26N4O2S/c1-14-9-15(2)16(17(10-14)23-6-4-5-20-23)11-22-8-7-21(3)18-12-26(24,25)13-19(18)22/h4-6,9-10,18-19H,7-8,11-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyWTJXAIOSLKGLLK-MOPGFXCFSA-N
XLogP1.40
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70711665) is (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1cc(C)c(CN2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(-n2cccn2)c1.
What is the InChIKey of (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is WTJXAIOSLKGLLK-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14-9-15(2)16(17(10-14)23-6-4-5-20-23)11-22-8-7-21(3)18-12-26(24,25)13-19(18)22/h4-6,9-10,18-19H,7-8,11-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 374.51 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70711665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).