4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one

C21H22N4O3S2 — CID 162728453

IUPAC4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one
SMILESCOCCS(C)(O)c1sc2nc(-c3cc(=O)[nH]cn3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H22N4O3S2/c1-28-8-9-30(2,27)21-19(22)18-14(13-6-4-3-5-7-13)10-16(25-20(18)29-21)15-11-17(26)24-12-23-15/h3-7,10-12,27H,8-9,22H2,1-2H3,(H,23,24,26)
InChIKeyNVHZTXFIVFFWSK-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.21
Rot. Bonds6

About 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one

4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one (PubChem CID 162728453) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one
PubChem CID162728453
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one
SMILESCOCCS(C)(O)c1sc2nc(-c3cc(=O)[nH]cn3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H22N4O3S2/c1-28-8-9-30(2,27)21-19(22)18-14(13-6-4-3-5-7-13)10-16(25-20(18)29-21)15-11-17(26)24-12-23-15/h3-7,10-12,27H,8-9,22H2,1-2H3,(H,23,24,26)
InChIKeyNVHZTXFIVFFWSK-UHFFFAOYSA-N
XLogP4.21
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-2-(2-methoxyethylsulfanyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-3-ium-6-one
CID 170737950
2-[methoxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
CID 170737954
3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 683021
3-amino-N-benzyl-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830081
2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
CID 167341638
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
4-phenyl-2-piperidin-1-ylsulfonyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 122624276
6-(4-methoxyphenyl)-2-methylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
CID 3332648
N-(4-acetylphenyl)-3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165281
4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate
CID 129281110
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one (CID 162728453) is 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one is COCCS(C)(O)c1sc2nc(-c3cc(=O)[nH]cn3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one?
The InChIKey is NVHZTXFIVFFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-28-8-9-30(2,27)21-19(22)18-14(13-6-4-3-5-7-13)10-16(25-20(18)29-21)15-11-17(26)24-12-23-15/h3-7,10-12,27H,8-9,22H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one?
4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one has a molecular weight of 442.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-[hydroxy-(2-methoxyethyl)-methyl-λ4-sulfanyl]-4-phenylthieno[2,3-b]pyridin-6-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 162728453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).