[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H22ClNO4S — CID 7238075

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H22ClNO4S/c1-11-4-2-3-5-12(11)19-16(21)10-23-17(22)9-6-13(20)14-7-8-15(18)24-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyQHNHHYLGOAROIH-NWDGAFQWSA-N
MW371.89 g/mol
LogP3.60
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238075) has the molecular formula C17H22ClNO4S and a molecular weight of 371.89 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7238075
Molecular FormulaC17H22ClNO4S
Molecular Weight371.89 g/mol
Exact Mass371.10
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H22ClNO4S/c1-11-4-2-3-5-12(11)19-16(21)10-23-17(22)9-6-13(20)14-7-8-15(18)24-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyQHNHHYLGOAROIH-NWDGAFQWSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2419996
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583602
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 11885569
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306420
[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523920
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605978
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435738
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238075) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is QHNHHYLGOAROIH-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22ClNO4S/c1-11-4-2-3-5-12(11)19-16(21)10-23-17(22)9-6-13(20)14-7-8-15(18)24-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 371.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).