ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate

C18H21NO3S — CID 805003

IUPACethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC(C)C
InChIInChI=1S/C18H21NO3S/c1-4-22-18(21)14-11-15(13-8-6-5-7-9-13)23-17(14)19-16(20)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,20)
InChIKeyHFPUIKASVASTSH-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.58
Rot. Bonds6

About ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate

ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 805003) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
PubChem CID805003
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC(C)C
InChIInChI=1S/C18H21NO3S/c1-4-22-18(21)14-11-15(13-8-6-5-7-9-13)23-17(14)19-16(20)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,20)
InChIKeyHFPUIKASVASTSH-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate (CID 805003) is ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC(C)C.
What is the InChIKey of ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is HFPUIKASVASTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-22-18(21)14-11-15(13-8-6-5-7-9-13)23-17(14)19-16(20)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate?
ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 805003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).