propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

C22H19NO2S2 — CID 155786799

IUPACpropyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C
InChIInChI=1S/C22H19NO2S2/c1-3-11-25-22(24)20-14(2)19-16(15-8-5-4-6-9-15)13-17(23-21(19)27-20)18-10-7-12-26-18/h4-10,12-13H,3,11H2,1-2H3
InChIKeyCGWMVXUDWHXMBL-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.57
Rot. Bonds5

About propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 155786799) has the molecular formula C22H19NO2S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID155786799
Molecular FormulaC22H19NO2S2
Molecular Weight393.53 g/mol
Exact Mass393.09
IUPAC Namepropyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C
InChIInChI=1S/C22H19NO2S2/c1-3-11-25-22(24)20-14(2)19-16(15-8-5-4-6-9-15)13-17(23-21(19)27-20)18-10-7-12-26-18/h4-10,12-13H,3,11H2,1-2H3
InChIKeyCGWMVXUDWHXMBL-UHFFFAOYSA-N
XLogP6.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2408526
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone
CID 122624340
4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate
CID 134194395
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutyl acetate
CID 118050655
2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 3337992
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2421046
3-(methylamino)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carbaldehyde
CID 146272232
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol
CID 118050770
(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2451725
[3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanone
CID 23859670

Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (CID 155786799) is propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is CCCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C.
What is the InChIKey of propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is CGWMVXUDWHXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S2/c1-3-11-25-22(24)20-14(2)19-16(15-8-5-4-6-9-15)13-17(23-21(19)27-20)18-10-7-12-26-18/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 155786799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).