(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C22H26N2O2S — CID 70778007

IUPAC(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H26N2O2S/c1-2-23-9-10-24(22-15-27(25,26)14-21(22)23)13-16-7-8-20-18(11-16)12-17-5-3-4-6-19(17)20/h3-8,11,21-22H,2,9-10,12-15H2,1H3/t21-,22+/m1/s1
InChIKeyFKWUGCCFVIJPBY-YADHBBJMSA-N
MW382.53 g/mol
LogP2.56
Rot. Bonds3

About (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70778007) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70778007
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H26N2O2S/c1-2-23-9-10-24(22-15-27(25,26)14-21(22)23)13-16-7-8-20-18(11-16)12-17-5-3-4-6-19(17)20/h3-8,11,21-22H,2,9-10,12-15H2,1H3/t21-,22+/m1/s1
InChIKeyFKWUGCCFVIJPBY-YADHBBJMSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-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)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70778007) is (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is FKWUGCCFVIJPBY-YADHBBJMSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-23-9-10-24(22-15-27(25,26)14-21(22)23)13-16-7-8-20-18(11-16)12-17-5-3-4-6-19(17)20/h3-8,11,21-22H,2,9-10,12-15H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 382.53 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-ethyl-4-(9H-fluoren-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70778007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).