1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone

C17H21N3O4S2 — CID 72889346

IUPAC1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(C1CC1)N1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H21N3O4S2/c21-16(9-25-15-3-1-2-6-18-15)19-7-8-20(17(22)12-4-5-12)14-11-26(23,24)10-13(14)19/h1-3,6,12-14H,4-5,7-11H2/t13-,14+/m0/s1
InChIKeyAWGFREBCYVBUID-UONOGXRCSA-N
MW395.51 g/mol
LogP0.42
Rot. Bonds4

About 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 72889346) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID72889346
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(C1CC1)N1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H21N3O4S2/c21-16(9-25-15-3-1-2-6-18-15)19-7-8-20(17(22)12-4-5-12)14-11-26(23,24)10-13(14)19/h1-3,6,12-14H,4-5,7-11H2/t13-,14+/m0/s1
InChIKeyAWGFREBCYVBUID-UONOGXRCSA-N
XLogP0.42
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 72889346) is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(C1CC1)N1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is AWGFREBCYVBUID-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-16(9-25-15-3-1-2-6-18-15)19-7-8-20(17(22)12-4-5-12)14-11-26(23,24)10-13(14)19/h1-3,6,12-14H,4-5,7-11H2/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 395.51 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 72889346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).