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

C26H30N4O3S3 — CID 118059014

IUPAC2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCOCC4)cc3)c2c1N
InChIInChI=1S/C26H30N4O3S3/c1-2-3-16-36(31)26-23(27)22-20(17-21(29-25(22)35-26)24-28-8-15-34-24)18-4-6-19(7-5-18)33-14-11-30-9-12-32-13-10-30/h4-8,15,17H,2-3,9-14,16,27H2,1H3
InChIKeyOEECFWDAOQOHRW-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.29
Rot. Bonds10

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

2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059014) has the molecular formula C26H30N4O3S3 and a molecular weight of 542.75 g/mol. Its IUPAC name is 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059014
Molecular FormulaC26H30N4O3S3
Molecular Weight542.75 g/mol
Exact Mass542.15
IUPAC Name2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCOCC4)cc3)c2c1N
InChIInChI=1S/C26H30N4O3S3/c1-2-3-16-36(31)26-23(27)22-20(17-21(29-25(22)35-26)24-28-8-15-34-24)18-4-6-19(7-5-18)33-14-11-30-9-12-32-13-10-30/h4-8,15,17H,2-3,9-14,16,27H2,1H3
InChIKeyOEECFWDAOQOHRW-UHFFFAOYSA-N
XLogP5.29
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059014) is 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCOCC4)cc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is OEECFWDAOQOHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S3/c1-2-3-16-36(31)26-23(27)22-20(17-21(29-25(22)35-26)24-28-8-15-34-24)18-4-6-19(7-5-18)33-14-11-30-9-12-32-13-10-30/h4-8,15,17H,2-3,9-14,16,27H2,1H3.
What are the key properties of 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 542.75 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).