ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O5S2 — CID 133200400

IUPACethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(c2ccccc2)N(C)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)17-15-12-8-9-13-16(15)29-20(17)22-19(24)18(23(2)30(3,26)27)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyHXVULBVIMKOXNH-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 133200400) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID133200400
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Nameethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(c2ccccc2)N(C)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)17-15-12-8-9-13-16(15)29-20(17)22-19(24)18(23(2)30(3,26)27)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24)
InChIKeyHXVULBVIMKOXNH-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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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-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982849
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
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-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]benzoate
CID 133164044
ethyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654340
ethyl 2-[2-(4-benzoylpiperazin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42911564
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-[[(2S)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2477592
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 133200400) is ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(c2ccccc2)N(C)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HXVULBVIMKOXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-28-21(25)17-15-12-8-9-13-16(15)29-20(17)22-19(24)18(23(2)30(3,26)27)14-10-6-5-7-11-14/h5-7,10-11,18H,4,8-9,12-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 133200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).