ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate

C19H23NO3S — CID 92759883

IUPACethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc([C@H](C)c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C19H23NO3S/c1-4-9-17(21)20-18-15(19(22)23-5-2)12-16(24-18)13(3)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyPCBJEFQXSHDYCV-CYBMUJFWSA-N
MW345.46 g/mol
LogP4.82
Rot. Bonds7

About ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate

ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate (PubChem CID 92759883) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
PubChem CID92759883
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc([C@H](C)c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C19H23NO3S/c1-4-9-17(21)20-18-15(19(22)23-5-2)12-16(24-18)13(3)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyPCBJEFQXSHDYCV-CYBMUJFWSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(butanoylamino)-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086648
ethyl 2-(3-cyclopentylpropanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92761246
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760651
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
ethyl 2-(2-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
ethyl 5-[(1S)-1-phenylethyl]-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 92769085
ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92770061
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-[(2-ethoxybenzoyl)amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92771089
ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 7027911
ethyl 2-[(2-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46094953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate (CID 92759883) is ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate is CCCC(=O)Nc1sc([C@H](C)c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate?
The InChIKey is PCBJEFQXSHDYCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-9-17(21)20-18-15(19(22)23-5-2)12-16(24-18)13(3)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate?
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate is sourced from PubChem (CID 92759883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).