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

C17H25N3O4S — CID 72907643

IUPAC3-[(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
SMILESCCc1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1
InChIInChI=1S/C17H25N3O4S/c1-2-13-3-4-14(18-9-13)10-20-8-7-19(6-5-17(21)22)15-11-25(23,24)12-16(15)20/h3-4,9,15-16H,2,5-8,10-12H2,1H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyWSLJHXZCMVMMCH-CVEARBPZSA-N
MW367.47 g/mol
LogP0.40
Rot. Bonds6

About 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

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 (PubChem CID 72907643) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID72907643
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[(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
SMILESCCc1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1
InChIInChI=1S/C17H25N3O4S/c1-2-13-3-4-14(18-9-13)10-20-8-7-19(6-5-17(21)22)15-11-25(23,24)12-16(15)20/h3-4,9,15-16H,2,5-8,10-12H2,1H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyWSLJHXZCMVMMCH-CVEARBPZSA-N
XLogP0.40
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1.
What is the InChIKey of 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?
The InChIKey is WSLJHXZCMVMMCH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-2-13-3-4-14(18-9-13)10-20-8-7-19(6-5-17(21)22)15-11-25(23,24)12-16(15)20/h3-4,9,15-16H,2,5-8,10-12H2,1H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.47 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72907643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).