methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate

C14H14ClNO2S — CID 62090505

IUPACmethyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)c2ccsc2)c1
InChIInChI=1S/C14H14ClNO2S/c1-9(11-5-6-19-8-11)16-13-7-10(14(17)18-2)3-4-12(13)15/h3-9,16H,1-2H3
InChIKeyLPSGTNHMOCTWBG-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.36
Rot. Bonds4

About methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate

methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate (PubChem CID 62090505) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
PubChem CID62090505
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Namemethyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)c2ccsc2)c1
InChIInChI=1S/C14H14ClNO2S/c1-9(11-5-6-19-8-11)16-13-7-10(14(17)18-2)3-4-12(13)15/h3-9,16H,1-2H3
InChIKeyLPSGTNHMOCTWBG-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
CID 62091574
methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
3-amino-4-chloro-N-(1-thiophen-3-ylethyl)benzamide
CID 62840598
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
CID 39952261
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
4-bromo-2-chloro-N-(1-thiophen-3-ylethyl)aniline
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methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate (CID 62090505) is methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(C)c2ccsc2)c1.
What is the InChIKey of methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate?
The InChIKey is LPSGTNHMOCTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9(11-5-6-19-8-11)16-13-7-10(14(17)18-2)3-4-12(13)15/h3-9,16H,1-2H3.
What are the key properties of methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate?
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate has a molecular weight of 295.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate is sourced from PubChem (CID 62090505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).