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

C35H34N2O7S2 — CID 99682632

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C35H34N2O7S2/c1-2-43-35(40)30-28-14-8-9-15-29(28)45-33(30)36-32(38)31(24-11-4-3-5-12-24)44-34(39)25-16-18-27(19-17-25)46(41,42)37-21-20-23-10-6-7-13-26(23)22-37/h3-7,10-13,16-19,31H,2,8-9,14-15,20-22H2,1H3,(H,36,38)/t31-/m1/s1
InChIKeyFTHIQSOZMANZSF-WJOKGBTCSA-N
MW658.80 g/mol
LogP6.09
Rot. Bonds9

About 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

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 (PubChem CID 99682632) has the molecular formula C35H34N2O7S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID99682632
Molecular FormulaC35H34N2O7S2
Molecular Weight658.80 g/mol
Exact Mass658.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C35H34N2O7S2/c1-2-43-35(40)30-28-14-8-9-15-29(28)45-33(30)36-32(38)31(24-11-4-3-5-12-24)44-34(39)25-16-18-27(19-17-25)46(41,42)37-21-20-23-10-6-7-13-26(23)22-37/h3-7,10-13,16-19,31H,2,8-9,14-15,20-22H2,1H3,(H,36,38)/t31-/m1/s1
InChIKeyFTHIQSOZMANZSF-WJOKGBTCSA-N
XLogP6.09
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23825681
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 133200400
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-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23742056
ethyl 2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982849
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16833602
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3319737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is FTHIQSOZMANZSF-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H34N2O7S2/c1-2-43-35(40)30-28-14-8-9-15-29(28)45-33(30)36-32(38)31(24-11-4-3-5-12-24)44-34(39)25-16-18-27(19-17-25)46(41,42)37-21-20-23-10-6-7-13-26(23)22-37/h3-7,10-13,16-19,31H,2,8-9,14-15,20-22H2,1H3,(H,36,38)/t31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 658.80 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99682632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).