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

C14H22N4O4S — CID 70749676

IUPAC2-[(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
SMILESCc1ccn(CCN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C14H22N4O4S/c1-11-2-3-18(15-11)7-6-16-4-5-17(8-14(19)20)13-10-23(21,22)9-12(13)16/h2-3,12-13H,4-10H2,1H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyXBZIGOQCHDGFKL-QWHCGFSZSA-N
MW342.42 g/mol
LogP-0.94
Rot. Bonds5

About 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

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 (PubChem CID 70749676) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70749676
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name2-[(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
SMILESCc1ccn(CCN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C14H22N4O4S/c1-11-2-3-18(15-11)7-6-16-4-5-17(8-14(19)20)13-10-23(21,22)9-12(13)16/h2-3,12-13H,4-10H2,1H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyXBZIGOQCHDGFKL-QWHCGFSZSA-N
XLogP-0.94
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccn(CCN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1.
What is the InChIKey of 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?
The InChIKey is XBZIGOQCHDGFKL-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-11-2-3-18(15-11)7-6-16-4-5-17(8-14(19)20)13-10-23(21,22)9-12(13)16/h2-3,12-13H,4-10H2,1H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 342.42 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70749676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).