phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate

C17H16N2O3S — CID 707720

IUPACphenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOCc1cc(C)nc2sc(C(=O)Oc3ccccc3)c(N)c12
InChIInChI=1S/C17H16N2O3S/c1-10-8-11(9-21-2)13-14(18)15(23-16(13)19-10)17(20)22-12-6-4-3-5-7-12/h3-8H,9,18H2,1-2H3
InChIKeyMDVDIYSEYMGNSU-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.55
Rot. Bonds4

About phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate

phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 707720) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID707720
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namephenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOCc1cc(C)nc2sc(C(=O)Oc3ccccc3)c(N)c12
InChIInChI=1S/C17H16N2O3S/c1-10-8-11(9-21-2)13-14(18)15(23-16(13)19-10)17(20)22-12-6-4-3-5-7-12/h3-8H,9,18H2,1-2H3
InChIKeyMDVDIYSEYMGNSU-UHFFFAOYSA-N
XLogP3.55
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate (CID 707720) is phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate is COCc1cc(C)nc2sc(C(=O)Oc3ccccc3)c(N)c12.
What is the InChIKey of phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is MDVDIYSEYMGNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-8-11(9-21-2)13-14(18)15(23-16(13)19-10)17(20)22-12-6-4-3-5-7-12/h3-8H,9,18H2,1-2H3.
What are the key properties of phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate?
phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 707720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).