3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide

C24H27N5O2S3 — CID 118059046

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCNC)c3)c2c1N
InChIInChI=1S/C24H27N5O2S3/c1-3-4-12-34(31)24-20(25)19-17(14-18(29-23(19)33-24)22-28-10-11-32-22)15-6-5-7-16(13-15)21(30)27-9-8-26-2/h5-7,10-11,13-14,26H,3-4,8-9,12,25H2,1-2H3,(H,27,30)
InChIKeyAMXNTXZFONBIHI-UHFFFAOYSA-N
MW513.71 g/mol
LogP4.53
Rot. Bonds10

About 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 118059046) has the molecular formula C24H27N5O2S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide
PubChem CID118059046
Molecular FormulaC24H27N5O2S3
Molecular Weight513.71 g/mol
Exact Mass513.13
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCNC)c3)c2c1N
InChIInChI=1S/C24H27N5O2S3/c1-3-4-12-34(31)24-20(25)19-17(14-18(29-23(19)33-24)22-28-10-11-32-22)15-6-5-7-16(13-15)21(30)27-9-8-26-2/h5-7,10-11,13-14,26H,3-4,8-9,12,25H2,1-2H3,(H,27,30)
InChIKeyAMXNTXZFONBIHI-UHFFFAOYSA-N
XLogP4.53
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide (CID 118059046) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCNC)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]-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is AMXNTXZFONBIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S3/c1-3-4-12-34(31)24-20(25)19-17(14-18(29-23(19)33-24)22-28-10-11-32-22)15-6-5-7-16(13-15)21(30)27-9-8-26-2/h5-7,10-11,13-14,26H,3-4,8-9,12,25H2,1-2H3,(H,27,30).
What are the key properties of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 513.71 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 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]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 118059046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).