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

C22H22Cl2N2O5S2 — CID 59335023

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
SMILESCNC(=O)c1csc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C22H22Cl2N2O5S2/c1-22(2,3)31-20(27)11-26(33(29,30)16-8-13(23)7-14(24)9-16)15-5-6-17-18(21(28)25-4)12-32-19(17)10-15/h5-10,12H,11H2,1-4H3,(H,25,28)
InChIKeyPHAYDNDAEQKURM-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.10
Rot. Bonds6

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate (PubChem CID 59335023) has the molecular formula C22H22Cl2N2O5S2 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
PubChem CID59335023
Molecular FormulaC22H22Cl2N2O5S2
Molecular Weight529.47 g/mol
Exact Mass528.03
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
SMILESCNC(=O)c1csc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C22H22Cl2N2O5S2/c1-22(2,3)31-20(27)11-26(33(29,30)16-8-13(23)7-14(24)9-16)15-5-6-17-18(21(28)25-4)12-32-19(17)10-15/h5-10,12H,11H2,1-4H3,(H,25,28)
InChIKeyPHAYDNDAEQKURM-UHFFFAOYSA-N
XLogP5.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate (CID 59335023) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate is CNC(=O)c1csc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
The InChIKey is PHAYDNDAEQKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S2/c1-22(2,3)31-20(27)11-26(33(29,30)16-8-13(23)7-14(24)9-16)15-5-6-17-18(21(28)25-4)12-32-19(17)10-15/h5-10,12H,11H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate?
tert-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 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate is sourced from PubChem (CID 59335023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).