4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide

C23H21ClN4O5S2 — CID 58832959

IUPAC4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESNc1ncc(C(=O)NCCO)c2scc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C23H21ClN4O5S2/c24-15-4-6-18(7-5-15)35(31,32)28-16-2-1-3-17(10-16)33-12-14-13-34-21-19(23(30)26-8-9-29)11-27-22(25)20(14)21/h1-7,10-11,13,28-29H,8-9,12H2,(H2,25,27)(H,26,30)
InChIKeyISIOOPNUXXQTSR-UHFFFAOYSA-N
MW533.03 g/mol
LogP3.63
Rot. Bonds9

About 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide

4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 58832959) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
PubChem CID58832959
Molecular FormulaC23H21ClN4O5S2
Molecular Weight533.03 g/mol
Exact Mass532.06
IUPAC Name4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESNc1ncc(C(=O)NCCO)c2scc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C23H21ClN4O5S2/c24-15-4-6-18(7-5-15)35(31,32)28-16-2-1-3-17(10-16)33-12-14-13-34-21-19(23(30)26-8-9-29)11-27-22(25)20(14)21/h1-7,10-11,13,28-29H,8-9,12H2,(H2,25,27)(H,26,30)
InChIKeyISIOOPNUXXQTSR-UHFFFAOYSA-N
XLogP3.63
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide (CID 58832959) is 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide is Nc1ncc(C(=O)NCCO)c2scc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c12.
What is the InChIKey of 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is ISIOOPNUXXQTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c24-15-4-6-18(7-5-15)35(31,32)28-16-2-1-3-17(10-16)33-12-14-13-34-21-19(23(30)26-8-9-29)11-27-22(25)20(14)21/h1-7,10-11,13,28-29H,8-9,12H2,(H2,25,27)(H,26,30).
What are the key properties of 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide?
4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 58832959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).