1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one

C18H24N2O4S2 — CID 156604416

IUPAC1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCN(C(=O)C2CCC2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H24N2O4S2/c21-17(7-6-14-5-2-10-25-14)19-8-9-20(18(22)13-3-1-4-13)16-12-26(23,24)11-15(16)19/h2,5,10,13,15-16H,1,3-4,6-9,11-12H2
InChIKeyDBCCNBYXEFEWBG-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.32
Rot. Bonds4

About 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 156604416) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID156604416
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCN(C(=O)C2CCC2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H24N2O4S2/c21-17(7-6-14-5-2-10-25-14)19-8-9-20(18(22)13-3-1-4-13)16-12-26(23,24)11-15(16)19/h2,5,10,13,15-16H,1,3-4,6-9,11-12H2
InChIKeyDBCCNBYXEFEWBG-UHFFFAOYSA-N
XLogP1.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316
1-cyclobutyl-3-thiophen-2-ylpropan-1-one
CID 64982146
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110124472
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78790937
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
N-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-thiophen-2-ylpropanamide
CID 110819982
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110822076
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
1-cyclopropyl-4-(3-thiophen-2-ylpropanoyl)piperazin-2-one
CID 110720782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 156604416) is 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCN(C(=O)C2CCC2)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is DBCCNBYXEFEWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c21-17(7-6-14-5-2-10-25-14)19-8-9-20(18(22)13-3-1-4-13)16-12-26(23,24)11-15(16)19/h2,5,10,13,15-16H,1,3-4,6-9,11-12H2.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 396.53 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 156604416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).