tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate

C20H23N3O3S — CID 174509870

IUPACtert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CC(N)N1c2ccccc2N=C(c2cccs2)C1C=O
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)26-18(25)11-17(21)23-14-8-5-4-7-13(14)22-19(15(23)12-24)16-9-6-10-27-16/h4-10,12,15,17H,11,21H2,1-3H3
InChIKeyFULMKROZQVJWBJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate

tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate (PubChem CID 174509870) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate
PubChem CID174509870
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nametert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CC(N)N1c2ccccc2N=C(c2cccs2)C1C=O
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)26-18(25)11-17(21)23-14-8-5-4-7-13(14)22-19(15(23)12-24)16-9-6-10-27-16/h4-10,12,15,17H,11,21H2,1-3H3
InChIKeyFULMKROZQVJWBJ-UHFFFAOYSA-N
XLogP3.27
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 122385816
tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate
CID 69444834
2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 86737540
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 91812091
tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
CID 11187859
4-O-tert-butyl 1-O-propan-2-yl (2R)-2-(1-benzothiophen-2-ylmethyl)butanedioate
CID 158692815
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
CID 110012268
tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate (CID 174509870) is tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate is CC(C)(C)OC(=O)CC(N)N1c2ccccc2N=C(c2cccs2)C1C=O.
What is the InChIKey of tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate?
The InChIKey is FULMKROZQVJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2,3)26-18(25)11-17(21)23-14-8-5-4-7-13(14)22-19(15(23)12-24)16-9-6-10-27-16/h4-10,12,15,17H,11,21H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate?
tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate has a molecular weight of 385.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-(2-formyl-3-thiophen-2-yl-2H-quinoxalin-1-yl)propanoate is sourced from PubChem (CID 174509870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).