1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C16H22N2O4S2 — CID 70758057

IUPAC1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1ccsc1C(=O)N1CCN(C(=O)C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-10(2)15(19)17-5-6-18(13-9-24(21,22)8-12(13)17)16(20)14-11(3)4-7-23-14/h4,7,10,12-13H,5-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyLIXBPQJZQAGRAB-OLZOCXBDSA-N
MW370.50 g/mol
LogP1.16
Rot. Bonds2

About 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 70758057) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID70758057
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1ccsc1C(=O)N1CCN(C(=O)C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-10(2)15(19)17-5-6-18(13-9-24(21,22)8-12(13)17)16(20)14-11(3)4-7-23-14/h4,7,10,12-13H,5-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyLIXBPQJZQAGRAB-OLZOCXBDSA-N
XLogP1.16
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 70758057) is 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is Cc1ccsc1C(=O)N1CCN(C(=O)C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is LIXBPQJZQAGRAB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-10(2)15(19)17-5-6-18(13-9-24(21,22)8-12(13)17)16(20)14-11(3)4-7-23-14/h4,7,10,12-13H,5-6,8-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 370.50 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70758057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).