1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one

C18H30N4O3S — CID 164634228

IUPAC1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCCn1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C18H30N4O3S/c1-5-22-14(4)15(9-19-22)10-20-6-7-21(18(23)8-13(2)3)17-12-26(24,25)11-16(17)20/h9,13,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m1/s1
InChIKeyCIGXYCUSQVSOBD-SJORKVTESA-N
MW382.53 g/mol
LogP1.07
Rot. Bonds5

About 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one

1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (PubChem CID 164634228) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
PubChem CID164634228
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCCn1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C18H30N4O3S/c1-5-22-14(4)15(9-19-22)10-20-6-7-21(18(23)8-13(2)3)17-12-26(24,25)11-16(17)20/h9,13,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m1/s1
InChIKeyCIGXYCUSQVSOBD-SJORKVTESA-N
XLogP1.07
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (CID 164634228) is 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one is CCn1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1C.
What is the InChIKey of 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The InChIKey is CIGXYCUSQVSOBD-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-5-22-14(4)15(9-19-22)10-20-6-7-21(18(23)8-13(2)3)17-12-26(24,25)11-16(17)20/h9,13,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one has a molecular weight of 382.53 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 164634228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).