(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C20H25N3O3S — CID 133128314

IUPAC(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H25N3O3S/c1-21(2)20(24)23-10-9-22(18-13-27(25,26)14-19(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18-19H,9-10,12-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyISCYAQMSKQNNRG-MOPGFXCFSA-N
MW387.51 g/mol
LogP1.80
Rot. Bonds2

About (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 133128314) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID133128314
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H25N3O3S/c1-21(2)20(24)23-10-9-22(18-13-27(25,26)14-19(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18-19H,9-10,12-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyISCYAQMSKQNNRG-MOPGFXCFSA-N
XLogP1.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 133128314) is (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is ISCYAQMSKQNNRG-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-21(2)20(24)23-10-9-22(18-13-27(25,26)14-19(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,18-19H,9-10,12-14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 133128314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).