2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine

C20H21N5O2S2 — CID 142485743

IUPAC2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCC[S@](=O)c1sc2nc(-c3cccnc3)cc(-c3cn(C)cn3)c2c1N
InChIInChI=1S/C20H21N5O2S2/c1-25-11-16(23-12-25)14-9-15(13-5-3-6-22-10-13)24-19-17(14)18(21)20(28-19)29(26)8-4-7-27-2/h3,5-6,9-12H,4,7-8,21H2,1-2H3/t29-/m0/s1
InChIKeyORJPRLXPFHFYIP-LJAQVGFWSA-N
MW427.56 g/mol
LogP3.49
Rot. Bonds7

About 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine

2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 142485743) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
PubChem CID142485743
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCC[S@](=O)c1sc2nc(-c3cccnc3)cc(-c3cn(C)cn3)c2c1N
InChIInChI=1S/C20H21N5O2S2/c1-25-11-16(23-12-25)14-9-15(13-5-3-6-22-10-13)24-19-17(14)18(21)20(28-19)29(26)8-4-7-27-2/h3,5-6,9-12H,4,7-8,21H2,1-2H3/t29-/m0/s1
InChIKeyORJPRLXPFHFYIP-LJAQVGFWSA-N
XLogP3.49
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine (CID 142485743) is 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine is COCCC[S@](=O)c1sc2nc(-c3cccnc3)cc(-c3cn(C)cn3)c2c1N.
What is the InChIKey of 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is ORJPRLXPFHFYIP-LJAQVGFWSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-25-11-16(23-12-25)14-9-15(13-5-3-6-22-10-13)24-19-17(14)18(21)20(28-19)29(26)8-4-7-27-2/h3,5-6,9-12H,4,7-8,21H2,1-2H3/t29-/m0/s1.
What are the key properties of 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine?
2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 427.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-3-methoxypropylsulfinyl]-4-(1-methylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 142485743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).