tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C21H20Cl2N2O5S2 — CID 59335119

IUPACtert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(C(N)=O)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-16-17(20(24)27)11-31-18(16)9-14/h4-9,11H,10H2,1-3H3,(H2,24,27)
InChIKeyTWBYZKBICGELDE-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59335119) has the molecular formula C21H20Cl2N2O5S2 and a molecular weight of 515.44 g/mol. Its IUPAC name is tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59335119
Molecular FormulaC21H20Cl2N2O5S2
Molecular Weight515.44 g/mol
Exact Mass514.02
IUPAC Nametert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(C(N)=O)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-16-17(20(24)27)11-31-18(16)9-14/h4-9,11H,10H2,1-3H3,(H2,24,27)
InChIKeyTWBYZKBICGELDE-UHFFFAOYSA-N
XLogP4.84
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.84
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-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59335119) is tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(C(N)=O)csc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is TWBYZKBICGELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-16-17(20(24)27)11-31-18(16)9-14/h4-9,11H,10H2,1-3H3,(H2,24,27).
What are the key properties of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 515.44 g/mol, XLogP of 4.84, 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-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59335119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).