[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C15H20ClNO3S — CID 11885569

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(Cl)s2)CCC[C@@H]1C
InChIInChI=1S/C15H20ClNO3S/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10+,11-/m0/s1
InChIKeyQYPVGPBUHXQZHA-AXFHLTTASA-N
MW329.85 g/mol
LogP3.50
Rot. Bonds4

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 11885569) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID11885569
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(Cl)s2)CCC[C@@H]1C
InChIInChI=1S/C15H20ClNO3S/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10+,11-/m0/s1
InChIKeyQYPVGPBUHXQZHA-AXFHLTTASA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238075
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122852
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 11907165

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 11885569) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is C[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(Cl)s2)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is QYPVGPBUHXQZHA-AXFHLTTASA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10+,11-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 329.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 11885569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).