4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C22H24N4O2S3 — CID 129266587

IUPAC4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCN)cc3)c2c1N
InChIInChI=1S/C22H24N4O2S3/c1-2-3-10-31(27)22-19(24)18-16(15-6-4-14(5-7-15)12-28-13-23)11-17(26-21(18)30-22)20-25-8-9-29-20/h4-9,11H,2-3,10,12-13,23-24H2,1H3
InChIKeySKSZXUQYDOUXEZ-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.01
Rot. Bonds9

About 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 129266587) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID129266587
Molecular FormulaC22H24N4O2S3
Molecular Weight472.66 g/mol
Exact Mass472.11
IUPAC Name4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCN)cc3)c2c1N
InChIInChI=1S/C22H24N4O2S3/c1-2-3-10-31(27)22-19(24)18-16(15-6-4-14(5-7-15)12-28-13-23)11-17(26-21(18)30-22)20-25-8-9-29-20/h4-9,11H,2-3,10,12-13,23-24H2,1H3
InChIKeySKSZXUQYDOUXEZ-UHFFFAOYSA-N
XLogP5.01
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 129266587) is 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCN)cc3)c2c1N.
What is the InChIKey of 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is SKSZXUQYDOUXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c1-2-3-10-31(27)22-19(24)18-16(15-6-4-14(5-7-15)12-28-13-23)11-17(26-21(18)30-22)20-25-8-9-29-20/h4-9,11H,2-3,10,12-13,23-24H2,1H3.
What are the key properties of 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 472.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129266587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).