[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

C24H30N2O6S — CID 31156329

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C24H30N2O6S/c1-15-7-4-5-9-18(15)25-23(28)14-32-24(29)17-12-20(30-2)21(31-3)13-19(17)26-22(27)11-16-8-6-10-33-16/h6,8,10,12-13,15,18H,4-5,7,9,11,14H2,1-3H3,(H,25,28)(H,26,27)/t15-,18+/m0/s1
InChIKeyVFLYLWYFELGSFR-MAUKXSAKSA-N
MW474.58 g/mol
LogP3.80
Rot. Bonds9

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 31156329) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID31156329
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C24H30N2O6S/c1-15-7-4-5-9-18(15)25-23(28)14-32-24(29)17-12-20(30-2)21(31-3)13-19(17)26-22(27)11-16-8-6-10-33-16/h6,8,10,12-13,15,18H,4-5,7,9,11,14H2,1-3H3,(H,25,28)(H,26,27)/t15-,18+/m0/s1
InChIKeyVFLYLWYFELGSFR-MAUKXSAKSA-N
XLogP3.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
butyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24670708
[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 7712053
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-thiophen-2-ylacetamide
CID 140896289
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(2-methylcyclohexyl)acetamide
CID 42951116
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 55504264
N-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 18139931
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-thiophen-2-ylacetamide
CID 27235346
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 31156329) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is VFLYLWYFELGSFR-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-15-7-4-5-9-18(15)25-23(28)14-32-24(29)17-12-20(30-2)21(31-3)13-19(17)26-22(27)11-16-8-6-10-33-16/h6,8,10,12-13,15,18H,4-5,7,9,11,14H2,1-3H3,(H,25,28)(H,26,27)/t15-,18+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 474.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 31156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).