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

C23H21N5O5S — CID 126662770

IUPAC[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccncc4)c3)c12
InChIInChI=1S/C23H21N5O5S/c24-21-19-15(13-34-20(19)18(11-27-21)33-23(31)26-8-9-29)12-32-17-3-1-2-16(10-17)28-22(30)14-4-6-25-7-5-14/h1-7,10-11,13,29H,8-9,12H2,(H2,24,27)(H,26,31)(H,28,30)
InChIKeyKLISNSUILABCHF-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.19
Rot. Bonds8

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

[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662770) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662770
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccncc4)c3)c12
InChIInChI=1S/C23H21N5O5S/c24-21-19-15(13-34-20(19)18(11-27-21)33-23(31)26-8-9-29)12-32-17-3-1-2-16(10-17)28-22(30)14-4-6-25-7-5-14/h1-7,10-11,13,29H,8-9,12H2,(H2,24,27)(H,26,31)(H,28,30)
InChIKeyKLISNSUILABCHF-UHFFFAOYSA-N
XLogP3.19
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662770) is [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(NC(=O)c4ccncc4)c3)c12.
What is the InChIKey of [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is KLISNSUILABCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c24-21-19-15(13-34-20(19)18(11-27-21)33-23(31)26-8-9-29)12-32-17-3-1-2-16(10-17)28-22(30)14-4-6-25-7-5-14/h1-7,10-11,13,29H,8-9,12H2,(H2,24,27)(H,26,31)(H,28,30).
What are the key properties of [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 479.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-(pyridine-4-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).