methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate

C21H17Cl2NO6S3 — CID 54757904

IUPACmethyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C21H17Cl2NO6S3/c1-29-17-6-4-13(10-14(17)21(26)30-2)33(27,28)24-20(25)19-18(7-8-31-19)32-11-12-3-5-15(22)16(23)9-12/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyIPLQJJXGYWHQSP-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.26
Rot. Bonds8

About methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate

methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate (PubChem CID 54757904) has the molecular formula C21H17Cl2NO6S3 and a molecular weight of 546.48 g/mol. Its IUPAC name is methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate
PubChem CID54757904
Molecular FormulaC21H17Cl2NO6S3
Molecular Weight546.48 g/mol
Exact Mass544.96
IUPAC Namemethyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C21H17Cl2NO6S3/c1-29-17-6-4-13(10-14(17)21(26)30-2)33(27,28)24-20(25)19-18(7-8-31-19)32-11-12-3-5-15(22)16(23)9-12/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyIPLQJJXGYWHQSP-UHFFFAOYSA-N
XLogP5.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate (CID 54757904) is methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate is COC(=O)c1cc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)ccc1OC.
What is the InChIKey of methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate?
The InChIKey is IPLQJJXGYWHQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO6S3/c1-29-17-6-4-13(10-14(17)21(26)30-2)33(27,28)24-20(25)19-18(7-8-31-19)32-11-12-3-5-15(22)16(23)9-12/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate?
methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate has a molecular weight of 546.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carbonyl]sulfamoyl]-2-methoxybenzoate is sourced from PubChem (CID 54757904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).