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

C16H20N4O5S — CID 70786439

IUPAC5-[(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
SMILESCc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C16H20N4O5S/c1-9-17-6-11(14(21)18-9)16(23)20-5-4-19(15(22)10-2-3-10)12-7-26(24,25)8-13(12)20/h6,10,12-13H,2-5,7-8H2,1H3,(H,17,18,21)/t12-,13+/m1/s1
InChIKeyASFYJAJDMQYBBW-OLZOCXBDSA-N
MW380.43 g/mol
LogP-1.06
Rot. Bonds2

About 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

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 (PubChem CID 70786439) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70786439
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name5-[(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
SMILESCc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C16H20N4O5S/c1-9-17-6-11(14(21)18-9)16(23)20-5-4-19(15(22)10-2-3-10)12-7-26(24,25)8-13(12)20/h6,10,12-13H,2-5,7-8H2,1H3,(H,17,18,21)/t12-,13+/m1/s1
InChIKeyASFYJAJDMQYBBW-OLZOCXBDSA-N
XLogP-1.06
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 ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-2-methyl-1H-pyrimidin-6-one
CID 72878704
[(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
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
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
1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 133131858
[(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
6-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 133133420
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ASFYJAJDMQYBBW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-9-17-6-11(14(21)18-9)16(23)20-5-4-19(15(22)10-2-3-10)12-7-26(24,25)8-13(12)20/h6,10,12-13H,2-5,7-8H2,1H3,(H,17,18,21)/t12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 380.43 g/mol, XLogP of -1.06, 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-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 70786439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).