methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate

C14H13Cl2NO2S — CID 43714756

IUPACmethyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H13Cl2NO2S/c1-8(12-5-6-13(16)20-12)17-11-7-9(14(18)19-2)3-4-10(11)15/h3-8,17H,1-2H3
InChIKeyRYFHMAHVKBYTQM-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.01
Rot. Bonds4

About methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate

methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate (PubChem CID 43714756) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
PubChem CID43714756
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Namemethyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H13Cl2NO2S/c1-8(12-5-6-13(16)20-12)17-11-7-9(14(18)19-2)3-4-10(11)15/h3-8,17H,1-2H3
InChIKeyRYFHMAHVKBYTQM-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methoxybenzamide
CID 43735355
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43439198
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
methyl 4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]sulfamoyl]benzoate
CID 34154732
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998
5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,4-dimethoxyaniline
CID 43438965
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
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-(5-chlorothiophen-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate (CID 43714756) is methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(C)c2ccc(Cl)s2)c1.
What is the InChIKey of methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate?
The InChIKey is RYFHMAHVKBYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-8(12-5-6-13(16)20-12)17-11-7-9(14(18)19-2)3-4-10(11)15/h3-8,17H,1-2H3.
What are the key properties of methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate?
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate has a molecular weight of 330.24 g/mol, XLogP of 5.01, 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-(5-chlorothiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 43714756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).