[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone

C15H18ClFN2O4S — CID 133131741

IUPAC[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(CCO)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18ClFN2O4S/c16-12-7-10(17)1-2-11(12)15(21)19-4-3-18(5-6-20)13-8-24(22,23)9-14(13)19/h1-2,7,13-14,20H,3-6,8-9H2/t13-,14+/m0/s1
InChIKeyWHMBMIYRMNGGGJ-UONOGXRCSA-N
MW376.84 g/mol
LogP0.39
Rot. Bonds3

About [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone

[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 133131741) has the molecular formula C15H18ClFN2O4S and a molecular weight of 376.84 g/mol. Its IUPAC name is [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID133131741
Molecular FormulaC15H18ClFN2O4S
Molecular Weight376.84 g/mol
Exact Mass376.07
IUPAC Name[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(CCO)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18ClFN2O4S/c16-12-7-10(17)1-2-11(12)15(21)19-4-3-18(5-6-20)13-8-24(22,23)9-14(13)19/h1-2,7,13-14,20H,3-6,8-9H2/t13-,14+/m0/s1
InChIKeyWHMBMIYRMNGGGJ-UONOGXRCSA-N
XLogP0.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone (CID 133131741) is [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)cc1Cl)N1CCN(CCO)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is WHMBMIYRMNGGGJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18ClFN2O4S/c16-12-7-10(17)1-2-11(12)15(21)19-4-3-18(5-6-20)13-8-24(22,23)9-14(13)19/h1-2,7,13-14,20H,3-6,8-9H2/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone?
[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 376.84 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 133131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).