[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride

C24H23ClN4O5S — CID 126662744

IUPAC[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride
SMILESCl.Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccccc4)c3)c12
InChIInChI=1S/C24H22N4O5S.ClH/c25-22-20-16(14-34-21(20)19(12-27-22)33-24(31)26-9-10-29)13-32-18-8-4-7-17(11-18)28-23(30)15-5-2-1-3-6-15;/h1-8,11-12,14,29H,9-10,13H2,(H2,25,27)(H,26,31)(H,28,30);1H
InChIKeyAXOZUHILRJYHLB-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.21
Rot. Bonds8

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

[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride (PubChem CID 126662744) has the molecular formula C24H23ClN4O5S and a molecular weight of 514.99 g/mol. Its IUPAC name is [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride
PubChem CID126662744
Molecular FormulaC24H23ClN4O5S
Molecular Weight514.99 g/mol
Exact Mass514.11
IUPAC Name[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride
SMILESCl.Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccccc4)c3)c12
InChIInChI=1S/C24H22N4O5S.ClH/c25-22-20-16(14-34-21(20)19(12-27-22)33-24(31)26-9-10-29)13-32-18-8-4-7-17(11-18)28-23(30)15-5-2-1-3-6-15;/h1-8,11-12,14,29H,9-10,13H2,(H2,25,27)(H,26,31)(H,28,30);1H
InChIKeyAXOZUHILRJYHLB-UHFFFAOYSA-N
XLogP4.21
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.21
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-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride?
The IUPAC name of [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride (CID 126662744) is [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride.
What is the SMILES notation for [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride?
The canonical SMILES for [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride is Cl.Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccccc4)c3)c12.
What is the InChIKey of [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride?
The InChIKey is AXOZUHILRJYHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S.ClH/c25-22-20-16(14-34-21(20)19(12-27-22)33-24(31)26-9-10-29)13-32-18-8-4-7-17(11-18)28-23(30)15-5-2-1-3-6-15;/h1-8,11-12,14,29H,9-10,13H2,(H2,25,27)(H,26,31)(H,28,30);1H.
What are the key properties of [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride?
[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride has a molecular weight of 514.99 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate;hydrochloride is sourced from PubChem (CID 126662744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).