ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate

C17H21NO2S — CID 175002555

IUPACethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(-c2c(C)cccc2C)s1
InChIInChI=1S/C17H21NO2S/c1-4-20-16(19)10-13(18)14-8-9-15(21-14)17-11(2)6-5-7-12(17)3/h5-9,13H,4,10,18H2,1-3H3
InChIKeyVPZYUUOIGAXFSZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.98
Rot. Bonds5

About ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate

ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate (PubChem CID 175002555) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate
PubChem CID175002555
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(-c2c(C)cccc2C)s1
InChIInChI=1S/C17H21NO2S/c1-4-20-16(19)10-13(18)14-8-9-15(21-14)17-11(2)6-5-7-12(17)3/h5-9,13H,4,10,18H2,1-3H3
InChIKeyVPZYUUOIGAXFSZ-UHFFFAOYSA-N
XLogP3.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid
CID 135366652
3-Amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoic acid
CID 135366656
(3S)-3-amino-3-[5-(2,5-difluorophenyl)thiophen-2-yl]propanoic acid
CID 135366733
3-Amino-3-[5-(2,5-difluorophenyl)thiophen-2-yl]propanoic acid
CID 135366736
(3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
CID 135366898
3-Amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoic acid
CID 135366900
ethyl (3S)-3-amino-3-[5-(2,5-difluorophenyl)thiophen-2-yl]propanoate
CID 140935256
ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate
CID 140935458
ethyl (3S)-3-amino-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate
CID 140935462
ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate
CID 140935507
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate
CID 140935596
ethyl (3S)-3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 140935641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate (CID 175002555) is ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate is CCOC(=O)CC(N)c1ccc(-c2c(C)cccc2C)s1.
What is the InChIKey of ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate?
The InChIKey is VPZYUUOIGAXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-20-16(19)10-13(18)14-8-9-15(21-14)17-11(2)6-5-7-12(17)3/h5-9,13H,4,10,18H2,1-3H3.
What are the key properties of ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate?
ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate has a molecular weight of 303.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[5-(2,6-dimethylphenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 175002555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).