(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C19H26N4O2S — CID 70739114

IUPAC(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1ccccc1CN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N4O2S/c1-2-15-5-3-4-6-16(15)11-22-9-10-23(12-19-20-7-8-21-19)18-14-26(24,25)13-17(18)22/h3-8,17-18H,2,9-14H2,1H3,(H,20,21)/t17-,18+/m1/s1
InChIKeyAHJFBUXQQVIOGZ-MSOLQXFVSA-N
MW374.51 g/mol
LogP1.46
Rot. Bonds5

About (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70739114) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70739114
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1ccccc1CN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N4O2S/c1-2-15-5-3-4-6-16(15)11-22-9-10-23(12-19-20-7-8-21-19)18-14-26(24,25)13-17(18)22/h3-8,17-18H,2,9-14H2,1H3,(H,20,21)/t17-,18+/m1/s1
InChIKeyAHJFBUXQQVIOGZ-MSOLQXFVSA-N
XLogP1.46
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-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-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70739114) is (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-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-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCc1ccccc1CN1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is AHJFBUXQQVIOGZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-15-5-3-4-6-16(15)11-22-9-10-23(12-19-20-7-8-21-19)18-14-26(24,25)13-17(18)22/h3-8,17-18H,2,9-14H2,1H3,(H,20,21)/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 374.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[(2-ethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70739114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).