(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C17H16N2O2S — CID 2028035

IUPAC(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(OC(=O)c2sc3nc(C)cc(C)c3c2N)c1
InChIInChI=1S/C17H16N2O2S/c1-9-5-4-6-12(7-9)21-17(20)15-14(18)13-10(2)8-11(3)19-16(13)22-15/h4-8H,18H2,1-3H3
InChIKeyWKTYUBDUAVKMIF-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.02
Rot. Bonds2

About (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2028035) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID2028035
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(OC(=O)c2sc3nc(C)cc(C)c3c2N)c1
InChIInChI=1S/C17H16N2O2S/c1-9-5-4-6-12(7-9)21-17(20)15-14(18)13-10(2)8-11(3)19-16(13)22-15/h4-8H,18H2,1-3H3
InChIKeyWKTYUBDUAVKMIF-UHFFFAOYSA-N
XLogP4.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 2028035) is (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is Cc1cccc(OC(=O)c2sc3nc(C)cc(C)c3c2N)c1.
What is the InChIKey of (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WKTYUBDUAVKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-9-5-4-6-12(7-9)21-17(20)15-14(18)13-10(2)8-11(3)19-16(13)22-15/h4-8H,18H2,1-3H3.
What are the key properties of (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2028035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).