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

C21H22N4OS3 — CID 122624249

IUPAC4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN)cc3)c2c1N
InChIInChI=1S/C21H22N4OS3/c1-2-3-10-29(26)21-18(23)17-15(14-6-4-13(12-22)5-7-14)11-16(25-20(17)28-21)19-24-8-9-27-19/h4-9,11H,2-3,10,12,22-23H2,1H3
InChIKeyVMMXIKYEDPFRSV-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.04
Rot. Bonds7

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

4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122624249) has the molecular formula C21H22N4OS3 and a molecular weight of 442.64 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122624249
Molecular FormulaC21H22N4OS3
Molecular Weight442.64 g/mol
Exact Mass442.10
IUPAC Name4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN)cc3)c2c1N
InChIInChI=1S/C21H22N4OS3/c1-2-3-10-29(26)21-18(23)17-15(14-6-4-13(12-22)5-7-14)11-16(25-20(17)28-21)19-24-8-9-27-19/h4-9,11H,2-3,10,12,22-23H2,1H3
InChIKeyVMMXIKYEDPFRSV-UHFFFAOYSA-N
XLogP5.04
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122624249) is 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN)cc3)c2c1N.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is VMMXIKYEDPFRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS3/c1-2-3-10-29(26)21-18(23)17-15(14-6-4-13(12-22)5-7-14)11-16(25-20(17)28-21)19-24-8-9-27-19/h4-9,11H,2-3,10,12,22-23H2,1H3.
What are the key properties of 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 442.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122624249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).