(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

C19H23N5O3S — CID 156604128

IUPAC(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H23N5O3S/c1-3-23-7-8-24(17-12-28(26,27)11-16(17)23)19(25)15-10-21-18(22-13(15)2)14-5-4-6-20-9-14/h4-6,9-10,16-17H,3,7-8,11-12H2,1-2H3
InChIKeyRKEAVWXYWGTVDV-UHFFFAOYSA-N
MW401.49 g/mol
LogP0.79
Rot. Bonds3

About (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (PubChem CID 156604128) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
PubChem CID156604128
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H23N5O3S/c1-3-23-7-8-24(17-12-28(26,27)11-16(17)23)19(25)15-10-21-18(22-13(15)2)14-5-4-6-20-9-14/h4-6,9-10,16-17H,3,7-8,11-12H2,1-2H3
InChIKeyRKEAVWXYWGTVDV-UHFFFAOYSA-N
XLogP0.79
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The IUPAC name of (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (CID 156604128) is (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The canonical SMILES for (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is CCN1CCN(C(=O)c2cnc(-c3cccnc3)nc2C)C2CS(=O)(=O)CC21.
What is the InChIKey of (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The InChIKey is RKEAVWXYWGTVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-3-23-7-8-24(17-12-28(26,27)11-16(17)23)19(25)15-10-21-18(22-13(15)2)14-5-4-6-20-9-14/h4-6,9-10,16-17H,3,7-8,11-12H2,1-2H3.
What are the key properties of (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone has a molecular weight of 401.49 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 156604128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).