benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate

C25H23NO3S — CID 175608074

IUPACbenzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate
SMILESNCCC(Oc1cccc2ccccc12)(C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C25H23NO3S/c26-16-15-25(23-14-7-17-30-23,24(27)28-18-19-8-2-1-3-9-19)29-22-13-6-11-20-10-4-5-12-21(20)22/h1-14,17H,15-16,18,26H2
InChIKeyAKFNVRZEMYIATR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.27
Rot. Bonds8

About benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate

benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate (PubChem CID 175608074) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate
PubChem CID175608074
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Namebenzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate
SMILESNCCC(Oc1cccc2ccccc12)(C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C25H23NO3S/c26-16-15-25(23-14-7-17-30-23,24(27)28-18-19-8-2-1-3-9-19)29-22-13-6-11-20-10-4-5-12-21(20)22/h1-14,17H,15-16,18,26H2
InChIKeyAKFNVRZEMYIATR-UHFFFAOYSA-N
XLogP5.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
benzyl 2-[[chloro(naphthalen-1-yloxy)phosphanyl]amino]acetate
CID 138719228
3-amino-1-(1-benzofuran-7-yloxy)-1-thiophen-2-ylpropan-1-ol
CID 166998345
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl 2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetate
CID 7980388
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylmethoxyacetamide
CID 121018436
3-methyl-3-naphthalen-1-yloxybutanoic acid
CID 82085420

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate?
The IUPAC name of benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate (CID 175608074) is benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate.
What is the SMILES notation for benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate?
The canonical SMILES for benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate is NCCC(Oc1cccc2ccccc12)(C(=O)OCc1ccccc1)c1cccs1.
What is the InChIKey of benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate?
The InChIKey is AKFNVRZEMYIATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c26-16-15-25(23-14-7-17-30-23,24(27)28-18-19-8-2-1-3-9-19)29-22-13-6-11-20-10-4-5-12-21(20)22/h1-14,17H,15-16,18,26H2.
What are the key properties of benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate?
benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate has a molecular weight of 417.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2-naphthalen-1-yloxy-2-thiophen-2-ylbutanoate is sourced from PubChem (CID 175608074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).