[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H23NO3S — CID 4650308

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C16H23NO3S/c1-10-5-4-6-13(12(10)3)17-14(18)9-20-16(19)15-11(2)7-8-21-15/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyCLOCWBJYHSVCQD-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.15
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 4650308) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID4650308
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C16H23NO3S/c1-10-5-4-6-13(12(10)3)17-14(18)9-20-16(19)15-11(2)7-8-21-15/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyCLOCWBJYHSVCQD-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4876898
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-(Ethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2418493
[2-(Cyclopentylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432541
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 4650308) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NC1CCCC(C)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is CLOCWBJYHSVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-5-4-6-13(12(10)3)17-14(18)9-20-16(19)15-11(2)7-8-21-15/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4650308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).