ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO3S — CID 92760888

IUPACethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](c1ccccc1)C2
InChIInChI=1S/C21H25NO3S/c1-3-8-18(23)22-20-19(21(24)25-4-2)16-12-11-15(13-17(16)26-20)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyHEAXTEWGJOTOOX-OAHLLOKOSA-N
MW371.50 g/mol
LogP4.94
Rot. Bonds6

About ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92760888) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92760888
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](c1ccccc1)C2
InChIInChI=1S/C21H25NO3S/c1-3-8-18(23)22-20-19(21(24)25-4-2)16-12-11-15(13-17(16)26-20)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyHEAXTEWGJOTOOX-OAHLLOKOSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095066
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
ethyl 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044
ethyl (6R)-6-phenyl-2-[[(2S)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92771986

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92760888) is ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](c1ccccc1)C2.
What is the InChIKey of ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HEAXTEWGJOTOOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-3-8-18(23)22-20-19(21(24)25-4-2)16-12-11-15(13-17(16)26-20)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92760888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).