methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

C22H18ClFN2O5S2 — CID 3768932

IUPACmethyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O5S2/c1-30-22(29)21-16(8-9-32-21)26-20(28)12-33-18-5-3-2-4-15(18)25-19(27)11-31-17-7-6-13(24)10-14(17)23/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyKGCZWFLCYFEMCK-UHFFFAOYSA-N
MW508.98 g/mol
LogP5.08
Rot. Bonds9

About methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 3768932) has the molecular formula C22H18ClFN2O5S2 and a molecular weight of 508.98 g/mol. Its IUPAC name is methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID3768932
Molecular FormulaC22H18ClFN2O5S2
Molecular Weight508.98 g/mol
Exact Mass508.03
IUPAC Namemethyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O5S2/c1-30-22(29)21-16(8-9-32-21)26-20(28)12-33-18-5-3-2-4-15(18)25-19(27)11-31-17-7-6-13(24)10-14(17)23/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyKGCZWFLCYFEMCK-UHFFFAOYSA-N
XLogP5.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 3768932) is methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is KGCZWFLCYFEMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O5S2/c1-30-22(29)21-16(8-9-32-21)26-20(28)12-33-18-5-3-2-4-15(18)25-19(27)11-31-17-7-6-13(24)10-14(17)23/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 508.98 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3768932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).