ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate

C18H21NO3S — CID 40972106

IUPACethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](CC)c2ccccc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-4-14(13-9-7-6-8-10-13)17(20)19-15-11-12(3)16(23-15)18(21)22-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyOFFYOODNHBWXIA-CQSZACIVSA-N
MW331.44 g/mol
LogP4.37
Rot. Bonds6

About ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate (PubChem CID 40972106) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
PubChem CID40972106
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](CC)c2ccccc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-4-14(13-9-7-6-8-10-13)17(20)19-15-11-12(3)16(23-15)18(21)22-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyOFFYOODNHBWXIA-CQSZACIVSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-5-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]thiophene-2-carboxylate
CID 51129222
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
CID 112794458
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 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate (CID 40972106) is ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)[C@H](CC)c2ccccc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The InChIKey is OFFYOODNHBWXIA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-14(13-9-7-6-8-10-13)17(20)19-15-11-12(3)16(23-15)18(21)22-5-2/h6-11,14H,4-5H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 40972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).