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

C15H21N3O4S2 — CID 72929441

IUPAC1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H21N3O4S2/c19-8-7-17-5-6-18(13-11-24(21,22)10-12(13)17)15(20)9-23-14-3-1-2-4-16-14/h1-4,12-13,19H,5-11H2/t12-,13+/m1/s1
InChIKeyRRBMQDVJBKPATN-OLZOCXBDSA-N
MW371.48 g/mol
LogP-0.52
Rot. Bonds5

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

1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 72929441) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID72929441
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H21N3O4S2/c19-8-7-17-5-6-18(13-11-24(21,22)10-12(13)17)15(20)9-23-14-3-1-2-4-16-14/h1-4,12-13,19H,5-11H2/t12-,13+/m1/s1
InChIKeyRRBMQDVJBKPATN-OLZOCXBDSA-N
XLogP-0.52
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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N-ethyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
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N,N-bis(2-methoxyethyl)-2-[[5-(4-methylpiperazino)sulfonyl-2-pyridyl]thio]acetamide
CID 16312301
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-pentan-3-ylacetamide
CID 7774868
(4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(pyridin-2-ylthio)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72864115
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(pyridin-2-ylthio)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72889346
2-[(5-Piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8004545
2-[[5-(4-Methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetic acid
CID 8891248
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylsulfanylacetamide
CID 16253335
N,N-diethyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 16263540

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone (CID 72929441) is 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is RRBMQDVJBKPATN-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c19-8-7-17-5-6-18(13-11-24(21,22)10-12(13)17)15(20)9-23-14-3-1-2-4-16-14/h1-4,12-13,19H,5-11H2/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 371.48 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 72929441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).