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

C19H28N2O2S — CID 70721730

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C19H28N2O2S/c1-14-3-4-17(9-15(14)2)11-21-8-7-20(10-16-5-6-16)18-12-24(22,23)13-19(18)21/h3-4,9,16,18-19H,5-8,10-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyHYSMFMGCNJTHSZ-MOPGFXCFSA-N
MW348.51 g/mol
LogP2.00
Rot. Bonds4

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

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70721730) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70721730
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C19H28N2O2S/c1-14-3-4-17(9-15(14)2)11-21-8-7-20(10-16-5-6-16)18-12-24(22,23)13-19(18)21/h3-4,9,16,18-19H,5-8,10-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyHYSMFMGCNJTHSZ-MOPGFXCFSA-N
XLogP2.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70721730) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HYSMFMGCNJTHSZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-3-4-17(9-15(14)2)11-21-8-7-20(10-16-5-6-16)18-12-24(22,23)13-19(18)21/h3-4,9,16,18-19H,5-8,10-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 348.51 g/mol, XLogP of 2.00, 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-[(3,4-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70721730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).