[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

C16H20N4O3S2 — CID 133112307

IUPAC[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)n[nH]2)s1
InChIInChI=1S/C16H20N4O3S2/c1-10-3-4-15(24-10)11-7-12(18-17-11)16(21)20-6-5-19(2)13-8-25(22,23)9-14(13)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyNDPFPPHVWHOJER-UONOGXRCSA-N
MW380.50 g/mol
LogP1.00
Rot. Bonds2

About [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 133112307) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID133112307
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)n[nH]2)s1
InChIInChI=1S/C16H20N4O3S2/c1-10-3-4-15(24-10)11-7-12(18-17-11)16(21)20-6-5-19(2)13-8-25(22,23)9-14(13)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyNDPFPPHVWHOJER-UONOGXRCSA-N
XLogP1.00
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

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CID 20910793
1-(4-Chlorobenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910797
1-[(5-Chlorothiophen-2-YL)sulfonyl]-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910799
1-(2,4-Dimethylbenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910800
N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168294671
1H-indazol-3-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17394946
5-(5-methylthiophen-2-yl)-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-3-carboxamide
CID 45827434
1-(2-fluorophenyl)-4-[(3-thien-2-yl-1H-pyrazol-5-yl)carbonyl]piperazine
CID 20906445
5-(5-methylthiophen-2-yl)-N-(2-morpholin-4-ylethyl)-1H-pyrazole-3-carboxamide
CID 45818567
N-cyclopropyl-N-(2-methoxyethyl)-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 45828609
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CID 49676923

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (CID 133112307) is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(C)[C@H]4CS(=O)(=O)C[C@H]43)n[nH]2)s1.
What is the InChIKey of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is NDPFPPHVWHOJER-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-10-3-4-15(24-10)11-7-12(18-17-11)16(21)20-6-5-19(2)13-8-25(22,23)9-14(13)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 380.50 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 133112307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).