ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23NO5S — CID 6551699

IUPACethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](OC(C)=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C21H23NO5S/c1-3-26-21(25)17-15-11-7-8-12-16(15)28-20(17)22-19(24)18(27-13(2)23)14-9-5-4-6-10-14/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyPMFZFJSDNRLPHA-GOSISDBHSA-N
MW401.48 g/mol
LogP4.05
Rot. Bonds6

About ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6551699) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6551699
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](OC(C)=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C21H23NO5S/c1-3-26-21(25)17-15-11-7-8-12-16(15)28-20(17)22-19(24)18(27-13(2)23)14-9-5-4-6-10-14/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyPMFZFJSDNRLPHA-GOSISDBHSA-N
XLogP4.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 133200400
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138
4-O-ethyl 2-O-methyl 5-[(2-acetyloxy-2-phenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2907753
ethyl 2-[[(2R)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99682632
ethyl 2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982849
ethyl 2-[[(2S)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2477592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6551699) is ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](OC(C)=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PMFZFJSDNRLPHA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-26-21(25)17-15-11-7-8-12-16(15)28-20(17)22-19(24)18(27-13(2)23)14-9-5-4-6-10-14/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6551699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).