ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate

C19H29NO3S — CID 46094709

IUPACethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)C1CCC1
InChIInChI=1S/C19H29NO3S/c1-6-23-18(22)14-10-15(12(2)11-19(3,4)5)24-17(14)20-16(21)13-8-7-9-13/h10,12-13H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyFQDMTOFYBVGZES-UHFFFAOYSA-N
MW351.51 g/mol
LogP5.20
Rot. Bonds6

About ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate

ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate (PubChem CID 46094709) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
PubChem CID46094709
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nameethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)C1CCC1
InChIInChI=1S/C19H29NO3S/c1-6-23-18(22)14-10-15(12(2)11-19(3,4)5)24-17(14)20-16(21)13-8-7-9-13/h10,12-13H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyFQDMTOFYBVGZES-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
CID 92761229
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 92761468
ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053783
ethyl 2-(3-cyclopentylpropanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92761246
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate (CID 46094709) is ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)C1CCC1.
What is the InChIKey of ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The InChIKey is FQDMTOFYBVGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-6-23-18(22)14-10-15(12(2)11-19(3,4)5)24-17(14)20-16(21)13-8-7-9-13/h10,12-13H,6-9,11H2,1-5H3,(H,20,21).
What are the key properties of ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate has a molecular weight of 351.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 46094709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).