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

C26H29N5O2S3 — CID 118059029

IUPAC[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2c1N
InChIInChI=1S/C26H29N5O2S3/c1-3-4-14-36(33)26-22(27)21-19(16-20(29-24(21)35-26)23-28-8-13-34-23)17-6-5-7-18(15-17)25(32)31-11-9-30(2)10-12-31/h5-8,13,15-16H,3-4,9-12,14,27H2,1-2H3
InChIKeyNYIFFCULAZMEQR-UHFFFAOYSA-N
MW539.75 g/mol
LogP4.96
Rot. Bonds7

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

[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118059029) has the molecular formula C26H29N5O2S3 and a molecular weight of 539.75 g/mol. Its IUPAC name is [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118059029
Molecular FormulaC26H29N5O2S3
Molecular Weight539.75 g/mol
Exact Mass539.15
IUPAC Name[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2c1N
InChIInChI=1S/C26H29N5O2S3/c1-3-4-14-36(33)26-22(27)21-19(16-20(29-24(21)35-26)23-28-8-13-34-23)17-6-5-7-18(15-17)25(32)31-11-9-30(2)10-12-31/h5-8,13,15-16H,3-4,9-12,14,27H2,1-2H3
InChIKeyNYIFFCULAZMEQR-UHFFFAOYSA-N
XLogP4.96
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118059029) is [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2c1N.
What is the InChIKey of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NYIFFCULAZMEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S3/c1-3-4-14-36(33)26-22(27)21-19(16-20(29-24(21)35-26)23-28-8-13-34-23)17-6-5-7-18(15-17)25(32)31-11-9-30(2)10-12-31/h5-8,13,15-16H,3-4,9-12,14,27H2,1-2H3.
What are the key properties of [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 539.75 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).