2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid

C12H18F4N2O4S — CID 70717270

IUPAC2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CCC(F)(F)C(F)F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H18F4N2O4S/c13-11(14)12(15,16)1-2-17-3-4-18(5-10(19)20)9-7-23(21,22)6-8(9)17/h8-9,11H,1-7H2,(H,19,20)/t8-,9+/m0/s1
InChIKeyIECSDSVDLODCEG-DTWKUNHWSA-N
MW362.35 g/mol
LogP0.14
Rot. Bonds6

About 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid

2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (PubChem CID 70717270) has the molecular formula C12H18F4N2O4S and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
PubChem CID70717270
Molecular FormulaC12H18F4N2O4S
Molecular Weight362.35 g/mol
Exact Mass362.09
IUPAC Name2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CCC(F)(F)C(F)F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H18F4N2O4S/c13-11(14)12(15,16)1-2-17-3-4-18(5-10(19)20)9-7-23(21,22)6-8(9)17/h8-9,11H,1-7H2,(H,19,20)/t8-,9+/m0/s1
InChIKeyIECSDSVDLODCEG-DTWKUNHWSA-N
XLogP0.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (CID 70717270) is 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is O=C(O)CN1CCN(CCC(F)(F)C(F)F)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The InChIKey is IECSDSVDLODCEG-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18F4N2O4S/c13-11(14)12(15,16)1-2-17-3-4-18(5-10(19)20)9-7-23(21,22)6-8(9)17/h8-9,11H,1-7H2,(H,19,20)/t8-,9+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid has a molecular weight of 362.35 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-6,6-dioxo-1-(3,3,4,4-tetrafluorobutyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 70717270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).