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

C25H26N4O3S3 — CID 122635070

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)cc1
InChIInChI=1S/C25H26N4O3S3/c1-3-5-13-35(31)25-22(26)21-18(14-19(29-24(21)34-25)23-28-11-12-33-23)16-6-8-17(9-7-16)32-15-20(30)27-10-4-2/h4,6-9,11-12,14H,2-3,5,10,13,15,26H2,1H3,(H,27,30)
InChIKeyNDGHKQNSDCCWCG-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.26
Rot. Bonds11

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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide (PubChem CID 122635070) has the molecular formula C25H26N4O3S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide
PubChem CID122635070
Molecular FormulaC25H26N4O3S3
Molecular Weight526.71 g/mol
Exact Mass526.12
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)cc1
InChIInChI=1S/C25H26N4O3S3/c1-3-5-13-35(31)25-22(26)21-18(14-19(29-24(21)34-25)23-28-11-12-33-23)16-6-8-17(9-7-16)32-15-20(30)27-10-4-2/h4,6-9,11-12,14H,2-3,5,10,13,15,26H2,1H3,(H,27,30)
InChIKeyNDGHKQNSDCCWCG-UHFFFAOYSA-N
XLogP5.26
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide 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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide (CID 122635070) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(-c2cc(-c3nccs3)nc3sc(S(=O)CCCC)c(N)c23)cc1.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?
The InChIKey is NDGHKQNSDCCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3/c1-3-5-13-35(31)25-22(26)21-18(14-19(29-24(21)34-25)23-28-11-12-33-23)16-6-8-17(9-7-16)32-15-20(30)27-10-4-2/h4,6-9,11-12,14H,2-3,5,10,13,15,26H2,1H3,(H,27,30).
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 526.71 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 122635070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).