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

C22H28N2O2S — CID 70733606

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc2ccccc2c1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-16-6-9-18-4-2-3-5-19(18)20(16)13-24-11-10-23(12-17-7-8-17)21-14-27(25,26)15-22(21)24/h2-6,9,17,21-22H,7-8,10-15H2,1H3/t21-,22+/m1/s1
InChIKeyJUDDGEMYVFAICC-YADHBBJMSA-N
MW384.55 g/mol
LogP2.84
Rot. Bonds4

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

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70733606) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70733606
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc2ccccc2c1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-16-6-9-18-4-2-3-5-19(18)20(16)13-24-11-10-23(12-17-7-8-17)21-14-27(25,26)15-22(21)24/h2-6,9,17,21-22H,7-8,10-15H2,1H3/t21-,22+/m1/s1
InChIKeyJUDDGEMYVFAICC-YADHBBJMSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-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-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70733606) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccc2ccccc2c1CN1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is JUDDGEMYVFAICC-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16-6-9-18-4-2-3-5-19(18)20(16)13-24-11-10-23(12-17-7-8-17)21-14-27(25,26)15-22(21)24/h2-6,9,17,21-22H,7-8,10-15H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 384.55 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)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70733606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).