3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide

C24H24N4O2S3 — CID 118059045

IUPAC3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)c1
InChIInChI=1S/C24H24N4O2S3/c1-3-5-12-33(30)24-20(25)19-17(14-18(28-23(19)32-24)22-27-10-11-31-22)15-7-6-8-16(13-15)21(29)26-9-4-2/h4,6-8,10-11,13-14H,2-3,5,9,12,25H2,1H3,(H,26,29)
InChIKeyOHAHLCPUAQSXCM-UHFFFAOYSA-N
MW496.68 g/mol
LogP5.49
Rot. Bonds9

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

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (PubChem CID 118059045) has the molecular formula C24H24N4O2S3 and a molecular weight of 496.68 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-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
PubChem CID118059045
Molecular FormulaC24H24N4O2S3
Molecular Weight496.68 g/mol
Exact Mass496.11
IUPAC Name3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)c1
InChIInChI=1S/C24H24N4O2S3/c1-3-5-12-33(30)24-20(25)19-17(14-18(28-23(19)32-24)22-27-10-11-31-22)15-7-6-8-16(13-15)21(29)26-9-4-2/h4,6-8,10-11,13-14H,2-3,5,9,12,25H2,1H3,(H,26,29)
InChIKeyOHAHLCPUAQSXCM-UHFFFAOYSA-N
XLogP5.49
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide 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]-N-prop-2-enylbenzamide?
The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (CID 118059045) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide.
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-prop-2-enylbenzamide?
The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)c1.
What is the InChIKey of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?
The InChIKey is OHAHLCPUAQSXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S3/c1-3-5-12-33(30)24-20(25)19-17(14-18(28-23(19)32-24)22-27-10-11-31-22)15-7-6-8-16(13-15)21(29)26-9-4-2/h4,6-8,10-11,13-14H,2-3,5,9,12,25H2,1H3,(H,26,29).
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-prop-2-enylbenzamide?
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide has a molecular weight of 496.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-prop-2-enylbenzamide is sourced from PubChem (CID 118059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).