methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate

C20H18F3NO5S2 — CID 59374691

IUPACmethyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C20H18F3NO5S2/c1-13-16-5-3-4-6-17(16)30-19(13)24(31(26,27)12-18(25)28-2)11-14-7-9-15(10-8-14)29-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyPZMBYEQHHCWTPJ-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.62
Rot. Bonds7

About methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate

methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate (PubChem CID 59374691) has the molecular formula C20H18F3NO5S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate
PubChem CID59374691
Molecular FormulaC20H18F3NO5S2
Molecular Weight473.49 g/mol
Exact Mass473.06
IUPAC Namemethyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C20H18F3NO5S2/c1-13-16-5-3-4-6-17(16)30-19(13)24(31(26,27)12-18(25)28-2)11-14-7-9-15(10-8-14)29-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyPZMBYEQHHCWTPJ-UHFFFAOYSA-N
XLogP4.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate (CID 59374691) is methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C.
What is the InChIKey of methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate?
The InChIKey is PZMBYEQHHCWTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5S2/c1-13-16-5-3-4-6-17(16)30-19(13)24(31(26,27)12-18(25)28-2)11-14-7-9-15(10-8-14)29-20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate?
methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate has a molecular weight of 473.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]acetate is sourced from PubChem (CID 59374691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).