[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

C22H30N2O4S — CID 7418709

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)sc1C
InChIInChI=1S/C22H30N2O4S/c1-3-4-17-8-18(29-13(17)2)20(26)28-12-19(25)23-21(27)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,14-16H,3-7,9-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyGGTBXDCIQZURSL-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.96
Rot. Bonds6

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7418709) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7418709
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)sc1C
InChIInChI=1S/C22H30N2O4S/c1-3-4-17-8-18(29-13(17)2)20(26)28-12-19(25)23-21(27)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,14-16H,3-7,9-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyGGTBXDCIQZURSL-UHFFFAOYSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418710
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516847
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 4841465
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418949
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 3567837
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7418709) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)sc1C.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is GGTBXDCIQZURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-3-4-17-8-18(29-13(17)2)20(26)28-12-19(25)23-21(27)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,14-16H,3-7,9-12H2,1-2H3,(H2,23,24,25,27).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7418709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).