4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one

C20H19N4O2S2+ — CID 170737950

IUPAC4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one
SMILESCOCCSc1sc2nc(-c3cc(=O)[nH]c[nH+]3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H18N4O2S2/c1-26-7-8-27-20-18(21)17-13(12-5-3-2-4-6-12)9-15(24-19(17)28-20)14-10-16(25)23-11-22-14/h2-6,9-11H,7-8,21H2,1H3,(H,22,23,25)/p+1
InChIKeyJFFVYQOTBLAHPE-UHFFFAOYSA-O
MW411.53 g/mol
LogP3.45
Rot. Bonds6

About 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one

4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one (PubChem CID 170737950) has the molecular formula C20H19N4O2S2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one
PubChem CID170737950
Molecular FormulaC20H19N4O2S2+
Molecular Weight411.53 g/mol
Exact Mass411.09
IUPAC Name4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one
SMILESCOCCSc1sc2nc(-c3cc(=O)[nH]c[nH+]3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H18N4O2S2/c1-26-7-8-27-20-18(21)17-13(12-5-3-2-4-6-12)9-15(24-19(17)28-20)14-10-16(25)23-11-22-14/h2-6,9-11H,7-8,21H2,1H3,(H,22,23,25)/p+1
InChIKeyJFFVYQOTBLAHPE-UHFFFAOYSA-O
XLogP3.45
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one (CID 170737950) is 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one is COCCSc1sc2nc(-c3cc(=O)[nH]c[nH+]3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one?
The InChIKey is JFFVYQOTBLAHPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O2S2/c1-26-7-8-27-20-18(21)17-13(12-5-3-2-4-6-12)9-15(24-19(17)28-20)14-10-16(25)23-11-22-14/h2-6,9-11H,7-8,21H2,1H3,(H,22,23,25)/p+1.
What are the key properties of 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one?
4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one has a molecular weight of 411.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 170737950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).