(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

C17H27N3O2S2 — CID 133131123

IUPAC(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
SMILESCN1CCN(Cc2ccc(CN3CCCC3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N3O2S2/c1-18-8-9-20(17-13-24(21,22)12-16(17)18)11-15-5-4-14(23-15)10-19-6-2-3-7-19/h4-5,16-17H,2-3,6-13H2,1H3/t16-,17+/m0/s1
InChIKeyXMQKFUQYYDGNIB-DLBZAZTESA-N
MW369.56 g/mol
LogP1.26
Rot. Bonds4

About (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

(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 (PubChem CID 133131123) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133131123
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name(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
SMILESCN1CCN(Cc2ccc(CN3CCCC3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N3O2S2/c1-18-8-9-20(17-13-24(21,22)12-16(17)18)11-15-5-4-14(23-15)10-19-6-2-3-7-19/h4-5,16-17H,2-3,6-13H2,1H3/t16-,17+/m0/s1
InChIKeyXMQKFUQYYDGNIB-DLBZAZTESA-N
XLogP1.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171
(4aR,7aS)-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70788059
(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
(3S)-3-ethyl-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]morpholine
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CID 14026222
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
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CID 74239736
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(Cc2ccc(CN3CCCC3)s2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is XMQKFUQYYDGNIB-DLBZAZTESA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-18-8-9-20(17-13-24(21,22)12-16(17)18)11-15-5-4-14(23-15)10-19-6-2-3-7-19/h4-5,16-17H,2-3,6-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.56 g/mol, XLogP of 1.26, 4 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-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133131123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).