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

C24H22ClN3O5S — CID 126662757

IUPAC[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(COc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H22ClN3O5S/c25-17-4-6-18(7-5-17)31-12-15-2-1-3-19(10-15)32-13-16-14-34-22-20(11-28-23(26)21(16)22)33-24(30)27-8-9-29/h1-7,10-11,14,29H,8-9,12-13H2,(H2,26,28)(H,27,30)
InChIKeyVCFMKIDQQOFUON-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.77
Rot. Bonds9

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

[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662757) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662757
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(COc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H22ClN3O5S/c25-17-4-6-18(7-5-17)31-12-15-2-1-3-19(10-15)32-13-16-14-34-22-20(11-28-23(26)21(16)22)33-24(30)27-8-9-29/h1-7,10-11,14,29H,8-9,12-13H2,(H2,26,28)(H,27,30)
InChIKeyVCFMKIDQQOFUON-UHFFFAOYSA-N
XLogP4.77
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662757) is [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(COc4ccc(Cl)cc4)c3)c12.
What is the InChIKey of [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is VCFMKIDQQOFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c25-17-4-6-18(7-5-17)31-12-15-2-1-3-19(10-15)32-13-16-14-34-22-20(11-28-23(26)21(16)22)33-24(30)27-8-9-29/h1-7,10-11,14,29H,8-9,12-13H2,(H2,26,28)(H,27,30).
What are the key properties of [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 499.98 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-[(4-chlorophenoxy)methyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).