ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H25NO5S — CID 46095055

IUPACethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(C)=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H25NO5S/c1-4-27-22(26)19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)29-21(19)23-20(25)13(2)28-14(3)24/h5-9,13,16H,4,10-12H2,1-3H3,(H,23,25)/t13-,16?/m0/s1
InChIKeyKMSIKFBHISDRSR-KNVGNIICSA-N
MW415.51 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095055) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46095055
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(C)=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C22H25NO5S/c1-4-27-22(26)19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)29-21(19)23-20(25)13(2)28-14(3)24/h5-9,13,16H,4,10-12H2,1-3H3,(H,23,25)/t13-,16?/m0/s1
InChIKeyKMSIKFBHISDRSR-KNVGNIICSA-N
XLogP4.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
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
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095066
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23860289
ethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23099528
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095055) is ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)OC(C)=O)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KMSIKFBHISDRSR-KNVGNIICSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-27-22(26)19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)29-21(19)23-20(25)13(2)28-14(3)24/h5-9,13,16H,4,10-12H2,1-3H3,(H,23,25)/t13-,16?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).