[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium

C21H27N2O3S+ — CID 7859136

IUPAC[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
SMILESCCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+](C)C)sc2c1CCCC2
InChIInChI=1S/C21H26N2O3S/c1-4-26-21(25)17-15-12-8-9-13-16(15)27-20(17)22-19(24)18(23(2)3)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyKRVURIFLJGLFCY-SFHVURJKSA-O
MW387.53 g/mol
LogP2.63
Rot. Bonds6

About [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium

[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium (PubChem CID 7859136) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
PubChem CID7859136
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
SMILESCCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+](C)C)sc2c1CCCC2
InChIInChI=1S/C21H26N2O3S/c1-4-26-21(25)17-15-12-8-9-13-16(15)27-20(17)22-19(24)18(23(2)3)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyKRVURIFLJGLFCY-SFHVURJKSA-O
XLogP2.63
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium 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
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 133200400
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43907327
ethyl 2-[[(2S)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2477592
ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2477588
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium (CID 7859136) is [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium is CCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+](C)C)sc2c1CCCC2.
What is the InChIKey of [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium?
The InChIKey is KRVURIFLJGLFCY-SFHVURJKSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-4-26-21(25)17-15-12-8-9-13-16(15)27-20(17)22-19(24)18(23(2)3)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24)/p+1/t18-/m0/s1.
What are the key properties of [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium?
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium has a molecular weight of 387.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 7859136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).