4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H28N2O2S2 — CID 78080602

IUPAC4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2ccc(C3CCCC3)s2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H28N2O2S2/c1-2-19-9-10-20(17-13-24(21,22)12-16(17)19)11-15-7-8-18(23-15)14-5-3-4-6-14/h7-8,14,16-17H,2-6,9-13H2,1H3
InChIKeyYLLPWQLLIDINPC-UHFFFAOYSA-N
MW368.57 g/mol
LogP2.71
Rot. Bonds4

About 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 78080602) has the molecular formula C18H28N2O2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID78080602
Molecular FormulaC18H28N2O2S2
Molecular Weight368.57 g/mol
Exact Mass368.16
IUPAC Name4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2ccc(C3CCCC3)s2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H28N2O2S2/c1-2-19-9-10-20(17-13-24(21,22)12-16(17)19)11-15-7-8-18(23-15)14-5-3-4-6-14/h7-8,14,16-17H,2-6,9-13H2,1H3
InChIKeyYLLPWQLLIDINPC-UHFFFAOYSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 78080602) is 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCN1CCN(Cc2ccc(C3CCCC3)s2)C2CS(=O)(=O)CC21.
What is the InChIKey of 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is YLLPWQLLIDINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S2/c1-2-19-9-10-20(17-13-24(21,22)12-16(17)19)11-15-7-8-18(23-15)14-5-3-4-6-14/h7-8,14,16-17H,2-6,9-13H2,1H3.
What are the key properties of 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 368.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopentylthiophen-2-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 78080602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).