methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate

C22H14ClF2NO5S2 — CID 146545767

IUPACmethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C22H14ClF2NO5S2/c1-31-22(28)12-6-14(23)21(27)20(8-12)33(29,30)26-17-9-13(15(24)10-16(17)25)19-7-11-4-2-3-5-18(11)32-19/h2-10,26-27H,1H3
InChIKeyFEHCEFIWLUYNAF-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.79
Rot. Bonds5

About methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate

methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate (PubChem CID 146545767) has the molecular formula C22H14ClF2NO5S2 and a molecular weight of 509.94 g/mol. Its IUPAC name is methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate
PubChem CID146545767
Molecular FormulaC22H14ClF2NO5S2
Molecular Weight509.94 g/mol
Exact Mass509.00
IUPAC Namemethyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C22H14ClF2NO5S2/c1-31-22(28)12-6-14(23)21(27)20(8-12)33(29,30)26-17-9-13(15(24)10-16(17)25)19-7-11-4-2-3-5-18(11)32-19/h2-10,26-27H,1H3
InChIKeyFEHCEFIWLUYNAF-UHFFFAOYSA-N
XLogP5.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate (CID 146545767) is methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate is COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1.
What is the InChIKey of methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate?
The InChIKey is FEHCEFIWLUYNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NO5S2/c1-31-22(28)12-6-14(23)21(27)20(8-12)33(29,30)26-17-9-13(15(24)10-16(17)25)19-7-11-4-2-3-5-18(11)32-19/h2-10,26-27H,1H3.
What are the key properties of methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate?
methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate has a molecular weight of 509.94 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoate is sourced from PubChem (CID 146545767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).