1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone

C15H20N2O5S2 — CID 72878307

IUPAC1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOCC(=O)N1CCN(C(=O)Cc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O5S2/c1-22-8-15(19)17-5-4-16(12-9-24(20,21)10-13(12)17)14(18)7-11-3-2-6-23-11/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOTPVWRJTKNBCSN-QWHCGFSZSA-N
MW372.47 g/mol
LogP-0.23
Rot. Bonds4

About 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone

1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 72878307) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID72878307
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOCC(=O)N1CCN(C(=O)Cc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O5S2/c1-22-8-15(19)17-5-4-16(12-9-24(20,21)10-13(12)17)14(18)7-11-3-2-6-23-11/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyOTPVWRJTKNBCSN-QWHCGFSZSA-N
XLogP-0.23
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-Morpholin-4-yl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 2365878
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-thienylmethyl)acetamide
CID 74241216
1-[3-[(Dimethylamino)methyl]morpholin-4-yl]-2-thiophen-2-ylethanone
CID 71785978
1-(4-Methylsulfonylpiperazin-1-yl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 137331339
2-(5-Morpholin-4-ylsulfonylthiophen-2-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)ethanone
CID 137331340
1-[3-(Pyrrolidin-1-ylmethyl)morpholin-4-yl]-2-thiophen-2-ylethanone
CID 15730154
3-(Pyrrolidin-1-ylmethyl)-4-(2-thienylacetyl)morpholine hydrochloride
CID 18915185
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 16263632
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 40986182
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 40986193
[1-(2,5-Dimethylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 47025738

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone (CID 72878307) is 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone is COCC(=O)N1CCN(C(=O)Cc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is OTPVWRJTKNBCSN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-22-8-15(19)17-5-4-16(12-9-24(20,21)10-13(12)17)14(18)7-11-3-2-6-23-11/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone?
1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 372.47 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 72878307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).