ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate

C14H20ClNO3S — CID 63680722

IUPACethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C14H20ClNO3S/c1-5-9-7-10(12(17)19-6-2)11(20-9)16-13(18)14(3,4)8-15/h7H,5-6,8H2,1-4H3,(H,16,18)
InChIKeyJNAWRKPZEQTSQA-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate (PubChem CID 63680722) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate
PubChem CID63680722
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C14H20ClNO3S/c1-5-9-7-10(12(17)19-6-2)11(20-9)16-13(18)14(3,4)8-15/h7H,5-6,8H2,1-4H3,(H,16,18)
InChIKeyJNAWRKPZEQTSQA-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-(propylamino)thiophene-3-carboxylate
CID 63531002
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 61259040
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 5-ethyl-2-[(5-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 114822083
ethyl 2-(tert-butylsulfamoylamino)-5-ethylthiophene-3-carboxylate
CID 114811418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate (CID 63680722) is ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)C(C)(C)CCl.
What is the InChIKey of ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is JNAWRKPZEQTSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-5-9-7-10(12(17)19-6-2)11(20-9)16-13(18)14(3,4)8-15/h7H,5-6,8H2,1-4H3,(H,16,18).
What are the key properties of ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 317.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 63680722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).