[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate

C22H25ClN2O4S — CID 3549796

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1C
InChIInChI=1S/C22H25ClN2O4S/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16(23)18(11-15)25-21(27)19-7-4-10-30-19/h4,7-11,13-14,17H,3,5-6,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWMJBORNDKVKQOC-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.75
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate (PubChem CID 3549796) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
PubChem CID3549796
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1C
InChIInChI=1S/C22H25ClN2O4S/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16(23)18(11-15)25-21(27)19-7-4-10-30-19/h4,7-11,13-14,17H,3,5-6,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWMJBORNDKVKQOC-UHFFFAOYSA-N
XLogP4.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 11917143
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 2427679
N-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 11896927
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate (CID 3549796) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate is CC1CCCC(NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is WMJBORNDKVKQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16(23)18(11-15)25-21(27)19-7-4-10-30-19/h4,7-11,13-14,17H,3,5-6,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 448.97 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 3549796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).