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

C16H24N4O4S — CID 70773717

IUPAC1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccn(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O4S/c1-11(2)8-15(21)19-6-7-20(14-10-25(23,24)9-13(14)19)16(22)12-4-5-18(3)17-12/h4-5,11,13-14H,6-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyRFYRLDIZPADDPH-KGLIPLIRSA-N
MW368.46 g/mol
LogP-0.08
Rot. Bonds3

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

1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (PubChem CID 70773717) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
PubChem CID70773717
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccn(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O4S/c1-11(2)8-15(21)19-6-7-20(14-10-25(23,24)9-13(14)19)16(22)12-4-5-18(3)17-12/h4-5,11,13-14H,6-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyRFYRLDIZPADDPH-KGLIPLIRSA-N
XLogP-0.08
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (CID 70773717) is 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccn(C)n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The InChIKey is RFYRLDIZPADDPH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-11(2)8-15(21)19-6-7-20(14-10-25(23,24)9-13(14)19)16(22)12-4-5-18(3)17-12/h4-5,11,13-14H,6-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one has a molecular weight of 368.46 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 70773717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).