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

C20H26N2O3S — CID 70713930

IUPAC(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(CN2CCN(CCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C20H26N2O3S/c1-16-7-8-18(25-16)13-22-12-11-21(10-9-17-5-3-2-4-6-17)19-14-26(23,24)15-20(19)22/h2-8,19-20H,9-15H2,1H3/t19-,20+/m0/s1
InChIKeyNYPWTHXCHLJLAX-VQTJNVASSA-N
MW374.51 g/mol
LogP2.11
Rot. Bonds5

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

(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70713930) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70713930
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(CN2CCN(CCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C20H26N2O3S/c1-16-7-8-18(25-16)13-22-12-11-21(10-9-17-5-3-2-4-6-17)19-14-26(23,24)15-20(19)22/h2-8,19-20H,9-15H2,1H3/t19-,20+/m0/s1
InChIKeyNYPWTHXCHLJLAX-VQTJNVASSA-N
XLogP2.11
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
CID 133116136
(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744050
[(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 72927842
(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70761040
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116367
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one;hydrochloride
CID 154895895
(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124765
2-[4-[(5-methylfuran-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45193506
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133114927
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70713930) is (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccc(CN2CCN(CCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)o1.
What is the InChIKey of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is NYPWTHXCHLJLAX-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-7-8-18(25-16)13-22-12-11-21(10-9-17-5-3-2-4-6-17)19-14-26(23,24)15-20(19)22/h2-8,19-20H,9-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-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 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).