cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

C21H27N2O3S+ — CID 7673650

IUPACcyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C1CCCCC1
InChIInChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(15-9-5-3-6-10-15)14-27-20(19)23-18(24)13-22-16-11-7-4-8-12-16/h3,5-6,9-10,14,16,22H,2,4,7-8,11-13H2,1H3,(H,23,24)/p+1
InChIKeyMGKHMOLABUTPBI-UHFFFAOYSA-O
MW387.53 g/mol
LogP3.43
Rot. Bonds7

About cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 7673650) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID7673650
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Namecyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C1CCCCC1
InChIInChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(15-9-5-3-6-10-15)14-27-20(19)23-18(24)13-22-16-11-7-4-8-12-16/h3,5-6,9-10,14,16,22H,2,4,7-8,11-13H2,1H3,(H,23,24)/p+1
InChIKeyMGKHMOLABUTPBI-UHFFFAOYSA-O
XLogP3.43
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012314
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693110
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (CID 7673650) is cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH2+]C1CCCCC1.
What is the InChIKey of cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is MGKHMOLABUTPBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-2-26-21(25)19-17(15-9-5-3-6-10-15)14-27-20(19)23-18(24)13-22-16-11-7-4-8-12-16/h3,5-6,9-10,14,16,22H,2,4,7-8,11-13H2,1H3,(H,23,24)/p+1.
What are the key properties of cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 387.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7673650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).