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

C14H19N3O5S2 — CID 133113817

IUPAC1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19N3O5S2/c1-2-14(18)16-6-7-17(13-10-23(19,20)9-12(13)16)24(21,22)11-4-3-5-15-8-11/h3-5,8,12-13H,2,6-7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeySCQRUTDUANOBRJ-QWHCGFSZSA-N
MW373.46 g/mol
LogP-0.51
Rot. Bonds3

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

1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 133113817) has the molecular formula C14H19N3O5S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID133113817
Molecular FormulaC14H19N3O5S2
Molecular Weight373.46 g/mol
Exact Mass373.08
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19N3O5S2/c1-2-14(18)16-6-7-17(13-10-23(19,20)9-12(13)16)24(21,22)11-4-3-5-15-8-11/h3-5,8,12-13H,2,6-7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeySCQRUTDUANOBRJ-QWHCGFSZSA-N
XLogP-0.51
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
CID 70772016
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]propan-1-one
CID 6935280
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269
1-pyridin-3-ylsulfonylpiperidine-2-carboxylic acid
CID 24708710
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
CID 70717047
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
(3R,6R)-6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95663554
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 133113817) is 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)c2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is SCQRUTDUANOBRJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19N3O5S2/c1-2-14(18)16-6-7-17(13-10-23(19,20)9-12(13)16)24(21,22)11-4-3-5-15-8-11/h3-5,8,12-13H,2,6-7,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 373.46 g/mol, XLogP of -0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 133113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).