5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

C22H25NO5S — CID 40573906

IUPAC5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C22H25NO5S/c1-2-28-22(27)20-16-12-11-15(14-7-4-3-5-8-14)13-17(16)29-21(20)23-18(24)9-6-10-19(25)26/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyQQOPOBWYRMYYDA-HNNXBMFYSA-N
MW415.51 g/mol
LogP4.39
Rot. Bonds8

About 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid

5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 40573906) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID40573906
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C22H25NO5S/c1-2-28-22(27)20-16-12-11-15(14-7-4-3-5-8-14)13-17(16)29-21(20)23-18(24)9-6-10-19(25)26/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyQQOPOBWYRMYYDA-HNNXBMFYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095066
ethyl 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044
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 (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 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid (CID 40573906) is 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@H](c1ccccc1)C2.
What is the InChIKey of 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QQOPOBWYRMYYDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-2-28-22(27)20-16-12-11-15(14-7-4-3-5-8-14)13-17(16)29-21(20)23-18(24)9-6-10-19(25)26/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 40573906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).