ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate

C22H21NO3S — CID 110825140

IUPACethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-26-22(25)20-18(16-11-9-15(2)10-12-16)14-27-21(20)23-13-19(24)17-7-5-4-6-8-17/h4-12,14,23H,3,13H2,1-2H3
InChIKeyRXAIUNUFQADFKV-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.20
Rot. Bonds7

About ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate (PubChem CID 110825140) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
PubChem CID110825140
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Nameethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-26-22(25)20-18(16-11-9-15(2)10-12-16)14-27-21(20)23-13-19(24)17-7-5-4-6-8-17/h4-12,14,23H,3,13H2,1-2H3
InChIKeyRXAIUNUFQADFKV-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110826907
ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110825905
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110829358
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate (CID 110825140) is ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NCC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate?
The InChIKey is RXAIUNUFQADFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-26-22(25)20-18(16-11-9-15(2)10-12-16)14-27-21(20)23-13-19(24)17-7-5-4-6-8-17/h4-12,14,23H,3,13H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate is sourced from PubChem (CID 110825140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).