2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid

C17H25N3O4S — CID 70737229

IUPAC2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESNCCc1cccc(CN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H25N3O4S/c18-5-4-13-2-1-3-14(8-13)9-19-6-7-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-3,8,15-16H,4-7,9-12,18H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyDRKTZEIAKGWUIA-JKSUJKDBSA-N
MW367.47 g/mol
LogP-0.44
Rot. Bonds6

About 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid

2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (PubChem CID 70737229) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-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-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
PubChem CID70737229
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESNCCc1cccc(CN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H25N3O4S/c18-5-4-13-2-1-3-14(8-13)9-19-6-7-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-3,8,15-16H,4-7,9-12,18H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyDRKTZEIAKGWUIA-JKSUJKDBSA-N
XLogP-0.44
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
CID 133126235
2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide
CID 70737071
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
2-[3-(2-aminoethyl)phenyl]acetic acid
CID 18403500
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
CID 133116136
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84815354
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 70755103
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-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-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (CID 70737229) is 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-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-[[3-(2-aminoethyl)phenyl]methyl]-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-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is NCCc1cccc(CN2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The InChIKey is DRKTZEIAKGWUIA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O4S/c18-5-4-13-2-1-3-14(8-13)9-19-6-7-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-3,8,15-16H,4-7,9-12,18H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid has a molecular weight of 367.47 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 70737229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).