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

C16H22Cl2N2O2S — CID 70767553

IUPAC(4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cc(Cl)cc(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22Cl2N2O2S/c1-2-3-19-4-5-20(16-11-23(21,22)10-15(16)19)9-12-6-13(17)8-14(18)7-12/h6-8,15-16H,2-5,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyZPQAKEWTZDGZDE-CVEARBPZSA-N
MW377.34 g/mol
LogP2.69
Rot. Bonds4

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

(4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70767553) has the molecular formula C16H22Cl2N2O2S and a molecular weight of 377.34 g/mol. Its IUPAC name is (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70767553
Molecular FormulaC16H22Cl2N2O2S
Molecular Weight377.34 g/mol
Exact Mass376.08
IUPAC Name(4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cc(Cl)cc(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22Cl2N2O2S/c1-2-3-19-4-5-20(16-11-23(21,22)10-15(16)19)9-12-6-13(17)8-14(18)7-12/h6-8,15-16H,2-5,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyZPQAKEWTZDGZDE-CVEARBPZSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70767553) is (4aR,7aS)-4-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2cc(Cl)cc(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is ZPQAKEWTZDGZDE-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2S/c1-2-3-19-4-5-20(16-11-23(21,22)10-15(16)19)9-12-6-13(17)8-14(18)7-12/h6-8,15-16H,2-5,9-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 377.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(3,5-dichlorophenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70767553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).