methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate

C16H19NO3S — CID 43676831

IUPACmethyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(C)c2ccc(C)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-4-9-15(21-11)12(2)17-13-5-7-14(8-6-13)20-10-16(18)19-3/h4-9,12,17H,10H2,1-3H3
InChIKeyVYKRCBNLHXZJIG-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate

methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate (PubChem CID 43676831) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate
PubChem CID43676831
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(C)c2ccc(C)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-4-9-15(21-11)12(2)17-13-5-7-14(8-6-13)20-10-16(18)19-3/h4-9,12,17H,10H2,1-3H3
InChIKeyVYKRCBNLHXZJIG-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetamide
CID 43711136
1-methyl-3-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenyl]urea
CID 43744393
methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate
CID 43676827
N-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenyl]ethanesulfonamide
CID 60932015
5-[1-(5-methylthiophen-2-yl)ethylamino]benzene-1,3-dicarboxamide
CID 43106636
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
3-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43196418
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
4-(difluoromethylsulfonyl)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43683889
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate (CID 43676831) is methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate is COC(=O)COc1ccc(NC(C)c2ccc(C)s2)cc1.
What is the InChIKey of methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate?
The InChIKey is VYKRCBNLHXZJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-4-9-15(21-11)12(2)17-13-5-7-14(8-6-13)20-10-16(18)19-3/h4-9,12,17H,10H2,1-3H3.
What are the key properties of methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate?
methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate has a molecular weight of 305.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate is sourced from PubChem (CID 43676831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).