5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one

C16H20N4O5S — CID 70776745

IUPAC5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCC1)N1CCN(C(=O)c2cnc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20N4O5S/c21-14-11(6-17-9-18-14)16(23)20-5-4-19(15(22)10-2-1-3-10)12-7-26(24,25)8-13(12)20/h6,9-10,12-13H,1-5,7-8H2,(H,17,18,21)/t12-,13+/m1/s1
InChIKeyWXCZCIUZZSNVQZ-OLZOCXBDSA-N
MW380.43 g/mol
LogP-0.98
Rot. Bonds2

About 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one

5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70776745) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one
PubChem CID70776745
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCC1)N1CCN(C(=O)c2cnc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20N4O5S/c21-14-11(6-17-9-18-14)16(23)20-5-4-19(15(22)10-2-1-3-10)12-7-26(24,25)8-13(12)20/h6,9-10,12-13H,1-5,7-8H2,(H,17,18,21)/t12-,13+/m1/s1
InChIKeyWXCZCIUZZSNVQZ-OLZOCXBDSA-N
XLogP-0.98
TPSA120.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-[(4aR,7aS)-1-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 70786439
[(4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70757424
5-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56751503
[(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
5-[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 95563751
[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70728207
tert-butyl 1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 132899431
tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896386
[(4aR,7aS)-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70762297
3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
CID 133124782
[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70722898
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one (CID 70776745) is 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one is O=C(C1CCC1)N1CCN(C(=O)c2cnc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is WXCZCIUZZSNVQZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4O5S/c21-14-11(6-17-9-18-14)16(23)20-5-4-19(15(22)10-2-1-3-10)12-7-26(24,25)8-13(12)20/h6,9-10,12-13H,1-5,7-8H2,(H,17,18,21)/t12-,13+/m1/s1.
What are the key properties of 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one?
5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 380.43 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,7aS)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).