methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate

C27H26N2O7S — CID 90469290

IUPACmethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H26N2O7S/c1-13-19(27(31)36-6)20(15-11-17(33-3)24(35-5)18(12-15)34-4)21-22(28)25(37-26(21)29-13)23(30)14-7-9-16(32-2)10-8-14/h7-12H,28H2,1-6H3
InChIKeyOUYNYQDKBPDEHY-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.91
Rot. Bonds8

About methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate

methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 90469290) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
PubChem CID90469290
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Namemethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H26N2O7S/c1-13-19(27(31)36-6)20(15-11-17(33-3)24(35-5)18(12-15)34-4)21-22(28)25(37-26(21)29-13)23(30)14-7-9-16(32-2)10-8-14/h7-12H,28H2,1-6H3
InChIKeyOUYNYQDKBPDEHY-UHFFFAOYSA-N
XLogP4.91
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate (CID 90469290) is methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is OUYNYQDKBPDEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-13-19(27(31)36-6)20(15-11-17(33-3)24(35-5)18(12-15)34-4)21-22(28)25(37-26(21)29-13)23(30)14-7-9-16(32-2)10-8-14/h7-12H,28H2,1-6H3.
What are the key properties of methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?
methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 90469290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).