methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate

C27H26ClFN2O4S — CID 66877149

IUPACmethyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1C(=O)OC)c1cc(-c2ccc(F)cc2)ccc1C
InChIInChI=1S/C27H26ClFN2O4S/c1-4-31(24-13-19(6-5-17(24)2)18-7-10-21(29)11-8-18)26(33)16-36-15-25(32)30-23-12-9-20(28)14-22(23)27(34)35-3/h5-14H,4,15-16H2,1-3H3,(H,30,32)
InChIKeyLOWYVQXJMVKPDD-UHFFFAOYSA-N
MW529.03 g/mol
LogP5.97
Rot. Bonds9

About methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate

methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 66877149) has the molecular formula C27H26ClFN2O4S and a molecular weight of 529.03 g/mol. Its IUPAC name is methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID66877149
Molecular FormulaC27H26ClFN2O4S
Molecular Weight529.03 g/mol
Exact Mass528.13
IUPAC Namemethyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1C(=O)OC)c1cc(-c2ccc(F)cc2)ccc1C
InChIInChI=1S/C27H26ClFN2O4S/c1-4-31(24-13-19(6-5-17(24)2)18-7-10-21(29)11-8-18)26(33)16-36-15-25(32)30-23-12-9-20(28)14-22(23)27(34)35-3/h5-14H,4,15-16H2,1-3H3,(H,30,32)
InChIKeyLOWYVQXJMVKPDD-UHFFFAOYSA-N
XLogP5.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.03
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 66877149) is methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate is CCN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1C(=O)OC)c1cc(-c2ccc(F)cc2)ccc1C.
What is the InChIKey of methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is LOWYVQXJMVKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O4S/c1-4-31(24-13-19(6-5-17(24)2)18-7-10-21(29)11-8-18)26(33)16-36-15-25(32)30-23-12-9-20(28)14-22(23)27(34)35-3/h5-14H,4,15-16H2,1-3H3,(H,30,32).
What are the key properties of methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 529.03 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 66877149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).