[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C18H20ClNO5S — CID 42318884

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N(C)Cc2cccs2)cc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-24-17-14(19)8-12(9-15(17)23-3)18(22)25-11-16(21)20(2)10-13-6-5-7-26-13/h5-9H,4,10-11H2,1-3H3
InChIKeyLDXFFJLWDXRYTM-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.62
Rot. Bonds8

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 42318884) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID42318884
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N(C)Cc2cccs2)cc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-24-17-14(19)8-12(9-15(17)23-3)18(22)25-11-16(21)20(2)10-13-6-5-7-26-13/h5-9H,4,10-11H2,1-3H3
InChIKeyLDXFFJLWDXRYTM-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 42143260
3-chloro-4,5-dimethoxy-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31838372
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 30656026
2-(2-methoxyphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78762295
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31327621
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
2-(4-ethoxyphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 84601120

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 42318884) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)N(C)Cc2cccs2)cc1OC.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is LDXFFJLWDXRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-4-24-17-14(19)8-12(9-15(17)23-3)18(22)25-11-16(21)20(2)10-13-6-5-7-26-13/h5-9H,4,10-11H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 397.88 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 42318884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).