methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate

C16H18ClNO2S — CID 106036894

IUPACmethyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C16H18ClNO2S/c1-20-16(19)10-12-4-2-3-5-13(12)11-18-9-8-14-6-7-15(17)21-14/h2-7,18H,8-11H2,1H3
InChIKeyFTUYQNDXRKUYKB-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate

methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate (PubChem CID 106036894) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
PubChem CID106036894
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Namemethyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C16H18ClNO2S/c1-20-16(19)10-12-4-2-3-5-13(12)11-18-9-8-14-6-7-15(17)21-14/h2-7,18H,8-11H2,1H3
InChIKeyFTUYQNDXRKUYKB-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 115461693
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methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
CID 103005690
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
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methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(methoxymethyl)phenyl]methanamine
CID 60743977
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
CID 106036866
3-(5-chlorothiophen-2-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 87000667
2-[2-(aminomethyl)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81322136
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate (CID 106036894) is methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCc1ccc(Cl)s1.
What is the InChIKey of methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate?
The InChIKey is FTUYQNDXRKUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-20-16(19)10-12-4-2-3-5-13(12)11-18-9-8-14-6-7-15(17)21-14/h2-7,18H,8-11H2,1H3.
What are the key properties of methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate?
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate has a molecular weight of 323.85 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 106036894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).