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

C27H33N5O2S3 — CID 118059017

IUPAC2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2c1N
InChIInChI=1S/C27H33N5O2S3/c1-3-4-17-37(33)27-24(28)23-21(18-22(30-26(23)36-27)25-29-9-16-35-25)19-5-7-20(8-6-19)34-15-14-32-12-10-31(2)11-13-32/h5-9,16,18H,3-4,10-15,17,28H2,1-2H3
InChIKeyQMHQOQZZHXEXDG-UHFFFAOYSA-N
MW555.80 g/mol
LogP5.20
Rot. Bonds10

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

2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059017) has the molecular formula C27H33N5O2S3 and a molecular weight of 555.80 g/mol. Its IUPAC name is 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059017
Molecular FormulaC27H33N5O2S3
Molecular Weight555.80 g/mol
Exact Mass555.18
IUPAC Name2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2c1N
InChIInChI=1S/C27H33N5O2S3/c1-3-4-17-37(33)27-24(28)23-21(18-22(30-26(23)36-27)25-29-9-16-35-25)19-5-7-20(8-6-19)34-15-14-32-12-10-31(2)11-13-32/h5-9,16,18H,3-4,10-15,17,28H2,1-2H3
InChIKeyQMHQOQZZHXEXDG-UHFFFAOYSA-N
XLogP5.20
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 55.20
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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059017) is 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is QMHQOQZZHXEXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S3/c1-3-4-17-37(33)27-24(28)23-21(18-22(30-26(23)36-27)25-29-9-16-35-25)19-5-7-20(8-6-19)34-15-14-32-12-10-31(2)11-13-32/h5-9,16,18H,3-4,10-15,17,28H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 555.80 g/mol, XLogP of 5.20, 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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).