butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate

C22H22Cl2N2O5S2 — CID 91011559

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(C(=O)NC)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H22Cl2N2O5S2/c1-3-4-7-31-21(27)12-26(33(29,30)17-9-14(23)8-15(24)10-17)16-5-6-18-19(22(28)25-2)13-32-20(18)11-16/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,28)
InChIKeyLNZWQFGBLCOAOF-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.11
Rot. Bonds9

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate (PubChem CID 91011559) has the molecular formula C22H22Cl2N2O5S2 and a molecular weight of 529.47 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
PubChem CID91011559
Molecular FormulaC22H22Cl2N2O5S2
Molecular Weight529.47 g/mol
Exact Mass528.03
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(C(=O)NC)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H22Cl2N2O5S2/c1-3-4-7-31-21(27)12-26(33(29,30)17-9-14(23)8-15(24)10-17)16-5-6-18-19(22(28)25-2)13-32-20(18)11-16/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,28)
InChIKeyLNZWQFGBLCOAOF-UHFFFAOYSA-N
XLogP5.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
CID 90701568
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
CID 88859884
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate
CID 91590037
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
CID 123478897

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate (CID 91011559) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(C(=O)NC)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The InChIKey is LNZWQFGBLCOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S2/c1-3-4-7-31-21(27)12-26(33(29,30)17-9-14(23)8-15(24)10-17)16-5-6-18-19(22(28)25-2)13-32-20(18)11-16/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,28).
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate has a molecular weight of 529.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate is sourced from PubChem (CID 91011559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).