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

C19H32N4O3S — CID 133137756

IUPAC1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCCCCc1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)[nH]1
InChIInChI=1S/C19H32N4O3S/c1-4-5-6-18-20-10-15(21-18)11-22-7-8-23(19(24)9-14(2)3)17-13-27(25,26)12-16(17)22/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeySGBAYYRXBUHMSC-SJORKVTESA-N
MW396.56 g/mol
LogP1.61
Rot. Bonds7

About 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (PubChem CID 133137756) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
PubChem CID133137756
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCCCCc1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)[nH]1
InChIInChI=1S/C19H32N4O3S/c1-4-5-6-18-20-10-15(21-18)11-22-7-8-23(19(24)9-14(2)3)17-13-27(25,26)12-16(17)22/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeySGBAYYRXBUHMSC-SJORKVTESA-N
XLogP1.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (CID 133137756) is 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one is CCCCc1ncc(CN2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)[nH]1.
What is the InChIKey of 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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 SGBAYYRXBUHMSC-SJORKVTESA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-4-5-6-18-20-10-15(21-18)11-22-7-8-23(19(24)9-14(2)3)17-13-27(25,26)12-16(17)22/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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-[(2-butyl-1H-imidazol-5-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 396.56 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-[(2-butyl-1H-imidazol-5-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 133137756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).