[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate

C23H21ClN4O6S2 — CID 126662747

IUPAC[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C23H21ClN4O6S2/c24-15-4-6-18(7-5-15)36(31,32)28-16-2-1-3-17(10-16)33-12-14-13-35-21-19(11-27-22(25)20(14)21)34-23(30)26-8-9-29/h1-7,10-11,13,28-29H,8-9,12H2,(H2,25,27)(H,26,30)
InChIKeyHBAOJGCJDBYBPS-UHFFFAOYSA-N
MW549.03 g/mol
LogP3.99
Rot. Bonds9

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

[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662747) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662747
Molecular FormulaC23H21ClN4O6S2
Molecular Weight549.03 g/mol
Exact Mass548.06
IUPAC Name[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C23H21ClN4O6S2/c24-15-4-6-18(7-5-15)36(31,32)28-16-2-1-3-17(10-16)33-12-14-13-35-21-19(11-27-22(25)20(14)21)34-23(30)26-8-9-29/h1-7,10-11,13,28-29H,8-9,12H2,(H2,25,27)(H,26,30)
InChIKeyHBAOJGCJDBYBPS-UHFFFAOYSA-N
XLogP3.99
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
CID 58832959
[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride
CID 126662744
[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662745
[4-Amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
CID 126662746
[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662753
[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662757
[4-amino-3-[[3-[(4-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate
CID 126662760
[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride
CID 126662767
[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate
CID 126662768
[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662770
[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662772
[4-amino-3-[[3-[(4-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662774

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] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662747) is [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=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]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is HBAOJGCJDBYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c24-15-4-6-18(7-5-15)36(31,32)28-16-2-1-3-17(10-16)33-12-14-13-35-21-19(11-27-22(25)20(14)21)34-23(30)26-8-9-29/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]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 549.03 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 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] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).