2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

C27H26N2O6S — CID 118716262

IUPAC2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O6S/c1-15-20(27(31)35-14-13-32-2)21(16-5-9-18(33-3)10-6-16)22-23(28)25(36-26(22)29-15)24(30)17-7-11-19(34-4)12-8-17/h5-12H,13-14,28H2,1-4H3
InChIKeySOSSYGGWFZTDLJ-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.91
Rot. Bonds9

About 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (PubChem CID 118716262) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
PubChem CID118716262
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O6S/c1-15-20(27(31)35-14-13-32-2)21(16-5-9-18(33-3)10-6-16)22-23(28)25(36-26(22)29-15)24(30)17-7-11-19(34-4)12-8-17/h5-12H,13-14,28H2,1-4H3
InChIKeySOSSYGGWFZTDLJ-UHFFFAOYSA-N
XLogP4.91
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (CID 118716262) is 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1.
What is the InChIKey of 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is SOSSYGGWFZTDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-15-20(27(31)35-14-13-32-2)21(16-5-9-18(33-3)10-6-16)22-23(28)25(36-26(22)29-15)24(30)17-7-11-19(34-4)12-8-17/h5-12H,13-14,28H2,1-4H3.
What are the key properties of 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 118716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).