[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

C17H24N4O3S — CID 70788037

IUPAC[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1ncc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1
InChIInChI=1S/C17H24N4O3S/c1-12-18-7-13(8-19-12)9-20-5-6-21(17(22)14-3-2-4-14)16-11-25(23,24)10-15(16)20/h7-8,14-16H,2-6,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyDZPVSPIQVOILQG-JKSUJKDBSA-N
MW364.47 g/mol
LogP0.39
Rot. Bonds3

About [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 70788037) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID70788037
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESCc1ncc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1
InChIInChI=1S/C17H24N4O3S/c1-12-18-7-13(8-19-12)9-20-5-6-21(17(22)14-3-2-4-14)16-11-25(23,24)10-15(16)20/h7-8,14-16H,2-6,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyDZPVSPIQVOILQG-JKSUJKDBSA-N
XLogP0.39
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR*,7aS*)-N,N-dimethyl-4-[(2-methyl-5-pyrimidinyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70705352
(4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706255
(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70735985
(4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70755172
(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403877
(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403880
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512436
2-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 94874916
[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
CID 164636331
[(4R,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 97512554
2-tert-butyl-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56738211
(1,1-Dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 18089534

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (CID 70788037) is [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is Cc1ncc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1.
What is the InChIKey of [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is DZPVSPIQVOILQG-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12-18-7-13(8-19-12)9-20-5-6-21(17(22)14-3-2-4-14)16-11-25(23,24)10-15(16)20/h7-8,14-16H,2-6,9-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 364.47 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 70788037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).