(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate

C18H16BrN3O5S — CID 67043320

IUPAC(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESNC(=O)C(O)COC(=O)c1cnc(N)c2c(COc3ccc(Br)cc3)csc12
InChIInChI=1S/C18H16BrN3O5S/c19-10-1-3-11(4-2-10)26-6-9-8-28-15-12(5-22-16(20)14(9)15)18(25)27-7-13(23)17(21)24/h1-5,8,13,23H,6-7H2,(H2,20,22)(H2,21,24)
InChIKeyGWKRNDGELGCBRK-UHFFFAOYSA-N
MW466.31 g/mol
LogP2.22
Rot. Bonds7

About (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate

(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 67043320) has the molecular formula C18H16BrN3O5S and a molecular weight of 466.31 g/mol. Its IUPAC name is (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Name(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID67043320
Molecular FormulaC18H16BrN3O5S
Molecular Weight466.31 g/mol
Exact Mass465.00
IUPAC Name(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESNC(=O)C(O)COC(=O)c1cnc(N)c2c(COc3ccc(Br)cc3)csc12
InChIInChI=1S/C18H16BrN3O5S/c19-10-1-3-11(4-2-10)26-6-9-8-28-15-12(5-22-16(20)14(9)15)18(25)27-7-13(23)17(21)24/h1-5,8,13,23H,6-7H2,(H2,20,22)(H2,21,24)
InChIKeyGWKRNDGELGCBRK-UHFFFAOYSA-N
XLogP2.22
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 67043320) is (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate is NC(=O)C(O)COC(=O)c1cnc(N)c2c(COc3ccc(Br)cc3)csc12.
What is the InChIKey of (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is GWKRNDGELGCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5S/c19-10-1-3-11(4-2-10)26-6-9-8-28-15-12(5-22-16(20)14(9)15)18(25)27-7-13(23)17(21)24/h1-5,8,13,23H,6-7H2,(H2,20,22)(H2,21,24).
What are the key properties of (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate?
(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 466.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 67043320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).