methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

C21H21ClN2O6S2 — CID 28548377

IUPACmethyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl
InChIInChI=1S/C21H21ClN2O6S2/c1-4-30-17-7-6-15(11-16(17)22)32(27,28)24(2)12-20(25)23-14-5-8-18-13(9-14)10-19(31-18)21(26)29-3/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyFJUHWVBQQAPVPD-UHFFFAOYSA-N
MW496.99 g/mol
LogP4.00
Rot. Bonds8

About methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28548377) has the molecular formula C21H21ClN2O6S2 and a molecular weight of 496.99 g/mol. Its IUPAC name is methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28548377
Molecular FormulaC21H21ClN2O6S2
Molecular Weight496.99 g/mol
Exact Mass496.05
IUPAC Namemethyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl
InChIInChI=1S/C21H21ClN2O6S2/c1-4-30-17-7-6-15(11-16(17)22)32(27,28)24(2)12-20(25)23-14-5-8-18-13(9-14)10-19(31-18)21(26)29-3/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyFJUHWVBQQAPVPD-UHFFFAOYSA-N
XLogP4.00
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28549040
methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873739
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]-N-(3-cyanophenyl)acetamide
CID 100797392
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 45372744
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45371831
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 45372712
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45372774
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-naphthalen-2-ylacetamide
CID 9403525
butyl 4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45372643

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 28548377) is methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl.
What is the InChIKey of methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is FJUHWVBQQAPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S2/c1-4-30-17-7-6-15(11-16(17)22)32(27,28)24(2)12-20(25)23-14-5-8-18-13(9-14)10-19(31-18)21(26)29-3/h5-11H,4,12H2,1-3H3,(H,23,25).
What are the key properties of methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 496.99 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).