3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one

C22H25N3O4S — CID 172662857

IUPAC3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
SMILESCc1ccn(-c2cccc3c2CCC3)c(=O)c1C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H25N3O4S/c1-14-8-10-24(18-7-3-5-15-4-2-6-16(15)18)21(26)20(14)22(27)25-11-9-23-17-12-30(28,29)13-19(17)25/h3,5,7-8,10,17,19,23H,2,4,6,9,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyCULCEJBVVBBFAK-MJGOQNOKSA-N
MW427.53 g/mol
LogP0.85
Rot. Bonds2

About 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one

3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one (PubChem CID 172662857) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
PubChem CID172662857
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
SMILESCc1ccn(-c2cccc3c2CCC3)c(=O)c1C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C22H25N3O4S/c1-14-8-10-24(18-7-3-5-15-4-2-6-16(15)18)21(26)20(14)22(27)25-11-9-23-17-12-30(28,29)13-19(17)25/h3,5,7-8,10,17,19,23H,2,4,6,9,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyCULCEJBVVBBFAK-MJGOQNOKSA-N
XLogP0.85
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyridin-2-one
CID 172665955
1-(2,3-dihydro-1H-inden-4-yl)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methylpyridin-2-one
CID 172664608
3-[(3aS,6aS)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
CID 172672864
3-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
CID 172659336
1-(2,3-dihydro-1H-inden-4-yl)-4-methyl-N-[2-(4-methyltriazol-1-yl)ethyl]-2-oxopyridine-3-carboxamide
CID 172664831
N-[5-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-2-methylphenyl]cyclopropanecarboxamide
CID 50971762
1-(2,3-dihydro-1H-inden-4-yl)-4-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-2-oxopyridine-3-carboxamide
CID 172672760
[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone
CID 124896170
[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
CID 178190648
3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 70783887
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 124896163
1-(2,3-dihydro-1H-inden-4-yl)-4-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]-2-oxopyridine-3-carboxamide
CID 172659026

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one (CID 172662857) is 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one is Cc1ccn(-c2cccc3c2CCC3)c(=O)c1C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one?
The InChIKey is CULCEJBVVBBFAK-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-8-10-24(18-7-3-5-15-4-2-6-16(15)18)21(26)20(14)22(27)25-11-9-23-17-12-30(28,29)13-19(17)25/h3,5,7-8,10,17,19,23H,2,4,6,9,11-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one?
3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one has a molecular weight of 427.53 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one is sourced from PubChem (CID 172662857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).