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

C15H18ClFN2O4S — CID 72913507

IUPAC[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H18ClFN2O4S/c16-11-5-10(6-12(17)7-11)15(21)19-2-1-18(3-4-20)13-8-24(22,23)9-14(13)19/h5-7,13-14,20H,1-4,8-9H2/t13-,14+/m1/s1
InChIKeyFZHGIKARQGGTFR-KGLIPLIRSA-N
MW376.84 g/mol
LogP0.39
Rot. Bonds3

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

[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone (PubChem CID 72913507) has the molecular formula C15H18ClFN2O4S and a molecular weight of 376.84 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
PubChem CID72913507
Molecular FormulaC15H18ClFN2O4S
Molecular Weight376.84 g/mol
Exact Mass376.07
IUPAC Name[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H18ClFN2O4S/c16-11-5-10(6-12(17)7-11)15(21)19-2-1-18(3-4-20)13-8-24(22,23)9-14(13)19/h5-7,13-14,20H,1-4,8-9H2/t13-,14+/m1/s1
InChIKeyFZHGIKARQGGTFR-KGLIPLIRSA-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 [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone with MolForge

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Related Compounds

[(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
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 72899606
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
[(4aR,7aS)-1-butyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-difluorophenyl)methanone
CID 70709895
2-[(4aR,7aS)-4-(3-fluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70724789
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 72885103
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 72854191
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 70720280
2-(1-ethylpiperidin-4-yl)-1-[1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 156604478

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone (CID 72913507) is [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone is O=C(c1cc(F)cc(Cl)c1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone?
The InChIKey is FZHGIKARQGGTFR-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18ClFN2O4S/c16-11-5-10(6-12(17)7-11)15(21)19-2-1-18(3-4-20)13-8-24(22,23)9-14(13)19/h5-7,13-14,20H,1-4,8-9H2/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone?
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-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 [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 72913507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).