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

C21H28N2O2S — CID 70712057

IUPAC(4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cccc3c(C)cccc23)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H28N2O2S/c1-3-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-17-7-5-8-18-16(2)6-4-9-19(17)18/h4-9,20-21H,3,10-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyNUXQIJNHZSPJEH-RTWAWAEBSA-N
MW372.53 g/mol
LogP2.84
Rot. Bonds4

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

(4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70712057) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70712057
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cccc3c(C)cccc23)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C21H28N2O2S/c1-3-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-17-7-5-8-18-16(2)6-4-9-19(17)18/h4-9,20-21H,3,10-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyNUXQIJNHZSPJEH-RTWAWAEBSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70712057) is (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-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-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2cccc3c(C)cccc23)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is NUXQIJNHZSPJEH-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-3-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-17-7-5-8-18-16(2)6-4-9-19(17)18/h4-9,20-21H,3,10-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 372.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(5-methylnaphthalen-1-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70712057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).