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

C22H24N4O2S3 — CID 118059011

IUPAC4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N
InChIInChI=1S/C22H24N4O2S3/c1-2-3-12-31(27)22-19(24)18-16(14-4-6-15(7-5-14)28-10-8-23)13-17(26-21(18)30-22)20-25-9-11-29-20/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3
InChIKeyLRTQUTLZURJAOS-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.91
Rot. Bonds9

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

4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059011) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059011
Molecular FormulaC22H24N4O2S3
Molecular Weight472.66 g/mol
Exact Mass472.11
IUPAC Name4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N
InChIInChI=1S/C22H24N4O2S3/c1-2-3-12-31(27)22-19(24)18-16(14-4-6-15(7-5-14)28-10-8-23)13-17(26-21(18)30-22)20-25-9-11-29-20/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3
InChIKeyLRTQUTLZURJAOS-UHFFFAOYSA-N
XLogP4.91
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059011) is 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.
What is the InChIKey of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is LRTQUTLZURJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c1-2-3-12-31(27)22-19(24)18-16(14-4-6-15(7-5-14)28-10-8-23)13-17(26-21(18)30-22)20-25-9-11-29-20/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3.
What are the key properties of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
4-[4-(2-aminoethoxy)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 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).