[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate

C23H20ClN3O6S2 — CID 126662746

IUPAC[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)csc12
InChIInChI=1S/C23H20ClN3O6S2/c1-2-31-23(28)33-19-11-26-22(25)20-14(13-34-21(19)20)12-32-17-5-3-4-16(10-17)27-35(29,30)18-8-6-15(24)7-9-18/h3-11,13,27H,2,12H2,1H3,(H2,25,26)
InChIKeyIFHOPSQQNQCGLW-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.45
Rot. Bonds8

About [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate

[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (PubChem CID 126662746) has the molecular formula C23H20ClN3O6S2 and a molecular weight of 534.02 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
PubChem CID126662746
Molecular FormulaC23H20ClN3O6S2
Molecular Weight534.02 g/mol
Exact Mass533.05
IUPAC Name[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)csc12
InChIInChI=1S/C23H20ClN3O6S2/c1-2-31-23(28)33-19-11-26-22(25)20-14(13-34-21(19)20)12-32-17-5-3-4-16(10-17)27-35(29,30)18-8-6-15(24)7-9-18/h3-11,13,27H,2,12H2,1H3,(H2,25,26)
InChIKeyIFHOPSQQNQCGLW-UHFFFAOYSA-N
XLogP5.45
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The IUPAC name of [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (CID 126662746) is [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.
What is the SMILES notation for [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The canonical SMILES for [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is CCOC(=O)Oc1cnc(N)c2c(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)csc12.
What is the InChIKey of [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The InChIKey is IFHOPSQQNQCGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O6S2/c1-2-31-23(28)33-19-11-26-22(25)20-14(13-34-21(19)20)12-32-17-5-3-4-16(10-17)27-35(29,30)18-8-6-15(24)7-9-18/h3-11,13,27H,2,12H2,1H3,(H2,25,26).
What are the key properties of [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate has a molecular weight of 534.02 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is sourced from PubChem (CID 126662746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).