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

C17H21FN2O4S — CID 91939962

IUPAC2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CC=Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H21FN2O4S/c18-14-5-3-13(4-6-14)2-1-7-19-8-9-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-6,15-16H,7-12H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyMRGYJQMYXFBEAZ-JKSUJKDBSA-N
MW368.43 g/mol
LogP0.71
Rot. Bonds5

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

2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (PubChem CID 91939962) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
PubChem CID91939962
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(CC=Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H21FN2O4S/c18-14-5-3-13(4-6-14)2-1-7-19-8-9-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-6,15-16H,7-12H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyMRGYJQMYXFBEAZ-JKSUJKDBSA-N
XLogP0.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (CID 91939962) is 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is O=C(O)CN1CCN(CC=Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The InChIKey is MRGYJQMYXFBEAZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c18-14-5-3-13(4-6-14)2-1-7-19-8-9-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-6,15-16H,7-12H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 91939962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).