3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

C15H13ClN2O2S — CID 54690866

IUPAC3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESNCCc1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C15H13ClN2O2S/c16-13-9(6-7-17)11-12(19)10(8-4-2-1-3-5-8)14(20)18-15(11)21-13/h1-5H,6-7,17H2,(H2,18,19,20)
InChIKeyNFCXBOFCIPCUSM-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.12
Rot. Bonds3

About 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54690866) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54690866
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESNCCc1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C15H13ClN2O2S/c16-13-9(6-7-17)11-12(19)10(8-4-2-1-3-5-8)14(20)18-15(11)21-13/h1-5H,6-7,17H2,(H2,18,19,20)
InChIKeyNFCXBOFCIPCUSM-UHFFFAOYSA-N
XLogP3.12
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54690866) is 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is NCCc1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12.
What is the InChIKey of 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is NFCXBOFCIPCUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-13-9(6-7-17)11-12(19)10(8-4-2-1-3-5-8)14(20)18-15(11)21-13/h1-5H,6-7,17H2,(H2,18,19,20).
What are the key properties of 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 320.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54690866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).