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

C18H26N4O2S2 — CID 133111971

IUPAC(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)CN1CCN(Cc2ccc(-c3ccn[nH]3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N4O2S2/c1-13(2)9-21-7-8-22(17-12-26(23,24)11-16(17)21)10-14-3-4-18(25-14)15-5-6-19-20-15/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyOZAODLSXPPPYBU-DLBZAZTESA-N
MW394.57 g/mol
LogP2.08
Rot. Bonds5

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

(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133111971) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133111971
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)CN1CCN(Cc2ccc(-c3ccn[nH]3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N4O2S2/c1-13(2)9-21-7-8-22(17-12-26(23,24)11-16(17)21)10-14-3-4-18(25-14)15-5-6-19-20-15/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyOZAODLSXPPPYBU-DLBZAZTESA-N
XLogP2.08
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
CID 70766062
(4aS,7aR)-1-methyl-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133131123
1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine
CID 77086729
(4aR,7aS)-4-(2-methylpropyl)-1-[(1-propylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116101
4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 78080602
(4aS,7aR)-4-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133134396
4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-ol
CID 56755407
4-[1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azetidin-3-yl]pyridine
CID 131940360
(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99954376
5-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]-1H-pyrazole
CID 56912082
1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56906495
(4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133111971) is (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]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-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)CN1CCN(Cc2ccc(-c3ccn[nH]3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is OZAODLSXPPPYBU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-13(2)9-21-7-8-22(17-12-26(23,24)11-16(17)21)10-14-3-4-18(25-14)15-5-6-19-20-15/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,20)/t16-,17+/m0/s1.
What are the key properties of (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 394.57 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133111971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).