ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate

C22H29NO3S — CID 19221299

IUPACethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29NO3S/c1-6-17-14-18(21(25)26-7-2)20(27-17)23-19(24)13-10-15-8-11-16(12-9-15)22(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,23,24)
InChIKeyLLGWWDLRZFLJCL-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.36
Rot. Bonds7

About ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate

ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 19221299) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
PubChem CID19221299
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nameethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29NO3S/c1-6-17-14-18(21(25)26-7-2)20(27-17)23-19(24)13-10-15-8-11-16(12-9-15)22(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,23,24)
InChIKeyLLGWWDLRZFLJCL-UHFFFAOYSA-N
XLogP5.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 5-ethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]thiophene-3-carboxylate
CID 51294975
ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 39966286
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 63680722
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate (CID 19221299) is ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is LLGWWDLRZFLJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-6-17-14-18(21(25)26-7-2)20(27-17)23-19(24)13-10-15-8-11-16(12-9-15)22(3,4)5/h8-9,11-12,14H,6-7,10,13H2,1-5H3,(H,23,24).
What are the key properties of ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19221299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).