ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate

C16H17N3O3S3 — CID 129266579

IUPACethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(C(=O)OCC)c2c1N
InChIInChI=1S/C16H17N3O3S3/c1-3-7-25(21)16-12(17)11-9(15(20)22-4-2)8-10(19-14(11)24-16)13-18-5-6-23-13/h5-6,8H,3-4,7,17H2,1-2H3
InChIKeyXRZKQASQHBFDCV-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.70
Rot. Bonds6

About ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate

ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate (PubChem CID 129266579) has the molecular formula C16H17N3O3S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate
PubChem CID129266579
Molecular FormulaC16H17N3O3S3
Molecular Weight395.53 g/mol
Exact Mass395.04
IUPAC Nameethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(C(=O)OCC)c2c1N
InChIInChI=1S/C16H17N3O3S3/c1-3-7-25(21)16-12(17)11-9(15(20)22-4-2)8-10(19-14(11)24-16)13-18-5-6-23-13/h5-6,8H,3-4,7,17H2,1-2H3
InChIKeyXRZKQASQHBFDCV-UHFFFAOYSA-N
XLogP3.70
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate (CID 129266579) is ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate is CCCS(=O)c1sc2nc(-c3nccs3)cc(C(=O)OCC)c2c1N.
What is the InChIKey of ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate?
The InChIKey is XRZKQASQHBFDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S3/c1-3-7-25(21)16-12(17)11-9(15(20)22-4-2)8-10(19-14(11)24-16)13-18-5-6-23-13/h5-6,8H,3-4,7,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate?
ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 129266579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).