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

C18H24N4O2S — CID 133114547

IUPAC(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cccc(-n2cc(CN3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)cn2)c1
InChIInChI=1S/C18H24N4O2S/c1-14-4-3-5-16(8-14)22-11-15(9-19-22)10-21-7-6-20(2)17-12-25(23,24)13-18(17)21/h3-5,8-9,11,17-18H,6-7,10,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyLCPOKOSOFVTQBY-ZWKOTPCHSA-N
MW360.48 g/mol
LogP1.09
Rot. Bonds3

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

(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133114547) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133114547
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cccc(-n2cc(CN3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)cn2)c1
InChIInChI=1S/C18H24N4O2S/c1-14-4-3-5-16(8-14)22-11-15(9-19-22)10-21-7-6-20(2)17-12-25(23,24)13-18(17)21/h3-5,8-9,11,17-18H,6-7,10,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyLCPOKOSOFVTQBY-ZWKOTPCHSA-N
XLogP1.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR,7aS)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70720056
(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743884
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
CID 83887006
(4S)-4-cyclopropyl-5-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95550380
(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
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155510061
(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol
CID 72902481
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133128684
(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133114547) is (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1cccc(-n2cc(CN3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)cn2)c1.
What is the InChIKey of (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is LCPOKOSOFVTQBY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-14-4-3-5-16(8-14)22-11-15(9-19-22)10-21-7-6-20(2)17-12-25(23,24)13-18(17)21/h3-5,8-9,11,17-18H,6-7,10,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 360.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133114547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).