3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

C17H25N3O4S — CID 70721288

IUPAC3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCCN1CCN(C(=O)c2ccc(C(C)C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H25N3O4S/c1-4-19-7-8-20(15-10-25(23,24)9-14(15)19)17(22)12-5-6-13(11(2)3)18-16(12)21/h5-6,11,14-15H,4,7-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXMOWTDUAPCGGNG-CABCVRRESA-N
MW367.47 g/mol
LogP0.44
Rot. Bonds3

About 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 70721288) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID70721288
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCCN1CCN(C(=O)c2ccc(C(C)C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H25N3O4S/c1-4-19-7-8-20(15-10-25(23,24)9-14(15)19)17(22)12-5-6-13(11(2)3)18-16(12)21/h5-6,11,14-15H,4,7-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXMOWTDUAPCGGNG-CABCVRRESA-N
XLogP0.44
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (CID 70721288) is 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is CCN1CCN(C(=O)c2ccc(C(C)C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is XMOWTDUAPCGGNG-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-4-19-7-8-20(15-10-25(23,24)9-14(15)19)17(22)12-5-6-13(11(2)3)18-16(12)21/h5-6,11,14-15H,4,7-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 367.47 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 70721288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).