3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

C14H19N3O4S — CID 70763650

IUPAC3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(=O)[nH]1
InChIInChI=1S/C14H19N3O4S/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-15-10-6-22(20,21)7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyUTIQOKJVAGCTRW-WDEREUQCSA-N
MW325.39 g/mol
LogP-0.80
Rot. Bonds1

About 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 70763650) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID70763650
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(=O)[nH]1
InChIInChI=1S/C14H19N3O4S/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-15-10-6-22(20,21)7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyUTIQOKJVAGCTRW-WDEREUQCSA-N
XLogP-0.80
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 70763650) is 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(C(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(=O)[nH]1.
What is the InChIKey of 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is UTIQOKJVAGCTRW-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-15-10-6-22(20,21)7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1.
What are the key properties of 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 325.39 g/mol, XLogP of -0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 70763650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).