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

C24H22N4O5S — CID 126662745

IUPAC[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccccc4)c3)c12
InChIInChI=1S/C24H22N4O5S/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)
InChIKeySHXVTOWGXZUYDM-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.79
Rot. Bonds8

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

[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662745) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662745
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccccc4)c3)c12
InChIInChI=1S/C24H22N4O5S/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)
InChIKeySHXVTOWGXZUYDM-UHFFFAOYSA-N
XLogP3.79
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.79
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?
The IUPAC name of [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662745) is [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is 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?
The InChIKey is SHXVTOWGXZUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/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).
What are the key properties of [4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[(3-benzamidophenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 478.53 g/mol, XLogP of 3.79, 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 is sourced from PubChem (CID 126662745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).