(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

C17H21N5O3S — CID 133121824

IUPAC(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESCn1ncc(-c2ccccc2)c1NC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H21N5O3S/c1-21-16(13(9-19-21)12-5-3-2-4-6-12)20-17(23)22-8-7-18-14-10-26(24,25)11-15(14)22/h2-6,9,14-15,18H,7-8,10-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyRJFNBSDJBYHHMG-CABCVRRESA-N
MW375.45 g/mol
LogP0.69
Rot. Bonds2

About (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 133121824) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
PubChem CID133121824
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
SMILESCn1ncc(-c2ccccc2)c1NC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H21N5O3S/c1-21-16(13(9-19-21)12-5-3-2-4-6-12)20-17(23)22-8-7-18-14-10-26(24,25)11-15(14)22/h2-6,9,14-15,18H,7-8,10-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyRJFNBSDJBYHHMG-CABCVRRESA-N
XLogP0.69
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

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1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea
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CID 127926937
[7-(1,1-Difluoroethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 137203661
N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide
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CID 169944948
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CID 118762055
N'-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea
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2-{[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
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2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
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CID 135915916

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide (CID 133121824) is (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is Cn1ncc(-c2ccccc2)c1NC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is RJFNBSDJBYHHMG-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-21-16(13(9-19-21)12-5-3-2-4-6-12)20-17(23)22-8-7-18-14-10-26(24,25)11-15(14)22/h2-6,9,14-15,18H,7-8,10-11H2,1H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(1-methyl-4-phenylpyrazol-5-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 133121824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).