(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H25N3O2S — CID 70750115

IUPAC(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2ccc3[nH]ccc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O2S/c1-2-7-20-8-9-21(18-13-24(22,23)12-17(18)20)11-14-3-4-16-15(10-14)5-6-19-16/h3-6,10,17-19H,2,7-9,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyCRZWJNFPKNNODE-MSOLQXFVSA-N
MW347.48 g/mol
LogP1.86
Rot. Bonds4

About (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70750115) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70750115
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2ccc3[nH]ccc3c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O2S/c1-2-7-20-8-9-21(18-13-24(22,23)12-17(18)20)11-14-3-4-16-15(10-14)5-6-19-16/h3-6,10,17-19H,2,7-9,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyCRZWJNFPKNNODE-MSOLQXFVSA-N
XLogP1.86
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-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-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786079
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
CID 70746615
(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728629
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
3-[2-(1H-indol-5-yl)ethyl]thiolane 1,1-dioxide
CID 70758833
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 78084278
2-[(2R)-1-(1H-indol-5-ylmethyl)piperidin-2-yl]-N,N-dimethylethanamine
CID 95860953
3-(1H-indol-5-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 75444249
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70750115) is (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2ccc3[nH]ccc3c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is CRZWJNFPKNNODE-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-7-20-8-9-21(18-13-24(22,23)12-17(18)20)11-14-3-4-16-15(10-14)5-6-19-16/h3-6,10,17-19H,2,7-9,11-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 347.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70750115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).