[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C20H23ClN2O4S — CID 7240859

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-12-6-2-4-8-14(12)23-16(24)11-27-17(25)10-22-20(26)19-18(21)13-7-3-5-9-15(13)28-19/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,22,26)(H,23,24)/t12-,14-/m1/s1
InChIKeyNPSPJPKVDBJPOV-TZMCWYRMSA-N
MW422.93 g/mol
LogP3.52
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 7240859) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID7240859
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-12-6-2-4-8-14(12)23-16(24)11-27-17(25)10-22-20(26)19-18(21)13-7-3-5-9-15(13)28-19/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,22,26)(H,23,24)/t12-,14-/m1/s1
InChIKeyNPSPJPKVDBJPOV-TZMCWYRMSA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3972204
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573655
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7415896
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2547797
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880431
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41101887
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 7240859) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is NPSPJPKVDBJPOV-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-12-6-2-4-8-14(12)23-16(24)11-27-17(25)10-22-20(26)19-18(21)13-7-3-5-9-15(13)28-19/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,22,26)(H,23,24)/t12-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 422.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 7240859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).