3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

C15H22N4O5S — CID 72934451

IUPAC3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCCn1ccc(C(=O)N2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C15H22N4O5S/c1-2-18-6-3-11(16-18)15(22)19-8-7-17(5-4-14(20)21)12-9-25(23,24)10-13(12)19/h3,6,12-13H,2,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeySNACKEZSMKUPOD-OLZOCXBDSA-N
MW370.43 g/mol
LogP-0.70
Rot. Bonds5

About 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid

3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (PubChem CID 72934451) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
PubChem CID72934451
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Name3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
SMILESCCn1ccc(C(=O)N2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C15H22N4O5S/c1-2-18-6-3-11(16-18)15(22)19-8-7-17(5-4-14(20)21)12-9-25(23,24)10-13(12)19/h3,6,12-13H,2,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeySNACKEZSMKUPOD-OLZOCXBDSA-N
XLogP-0.70
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid with MolForge

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Related Compounds

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 133118073
2-[(4aS,7aR)-1-[2-(3-methylpyrazol-1-yl)ethyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
CID 70749676
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 70726831
3-[(4aR,7aS)-4-[(5-ethyl-2-pyridinyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72907643
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799
[(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
(3,5-dimethylpiperidin-1-yl)-(1-ethylpyrazol-3-yl)methanone
CID 56725198
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 70715337
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The IUPAC name of 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid (CID 72934451) is 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is CCn1ccc(C(=O)N2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1.
What is the InChIKey of 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
The InChIKey is SNACKEZSMKUPOD-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-2-18-6-3-11(16-18)15(22)19-8-7-17(5-4-14(20)21)12-9-25(23,24)10-13(12)19/h3,6,12-13H,2,4-5,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid?
3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid has a molecular weight of 370.43 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid is sourced from PubChem (CID 72934451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).