ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H32N2O5S2 — CID 21367768

IUPACethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C24H32N2O5S2/c1-5-31-24(28)22-18-9-6-7-10-20(18)32-23(22)25-21(27)11-8-14-26(33(4,29)30)19-15-16(2)12-13-17(19)3/h12-13,15H,5-11,14H2,1-4H3,(H,25,27)
InChIKeyKJXLCGIYGSPSHD-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.61
Rot. Bonds9

About ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21367768) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID21367768
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Nameethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C24H32N2O5S2/c1-5-31-24(28)22-18-9-6-7-10-20(18)32-23(22)25-21(27)11-8-14-26(33(4,29)30)19-15-16(2)12-13-17(19)3/h12-13,15H,5-11,14H2,1-4H3,(H,25,27)
InChIKeyKJXLCGIYGSPSHD-UHFFFAOYSA-N
XLogP4.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982391
methyl 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100734777
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269325
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117930
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25043879
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21367768) is ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KJXLCGIYGSPSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-5-31-24(28)22-18-9-6-7-10-20(18)32-23(22)25-21(27)11-8-14-26(33(4,29)30)19-15-16(2)12-13-17(19)3/h12-13,15H,5-11,14H2,1-4H3,(H,25,27).
What are the key properties of ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21367768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).