ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate

C25H23N3O4S — CID 990682

IUPACethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(30)18-14(2)27-24-20(19(18)15-10-12-17(31-3)13-11-15)21(26)22(33-24)23(29)28-16-8-6-5-7-9-16/h5-13H,4,26H2,1-3H3,(H,28,29)
InChIKeyIANMKPUSRJIMDJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.29
Rot. Bonds6

About ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 990682) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate
PubChem CID990682
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(30)18-14(2)27-24-20(19(18)15-10-12-17(31-3)13-11-15)21(26)22(33-24)23(29)28-16-8-6-5-7-9-16/h5-13H,4,26H2,1-3H3,(H,28,29)
InChIKeyIANMKPUSRJIMDJ-UHFFFAOYSA-N
XLogP5.29
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate (CID 990682) is ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is IANMKPUSRJIMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-32-25(30)18-14(2)27-24-20(19(18)15-10-12-17(31-3)13-11-15)21(26)22(33-24)23(29)28-16-8-6-5-7-9-16/h5-13H,4,26H2,1-3H3,(H,28,29).
What are the key properties of ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-methoxyphenyl)-6-methyl-2-(phenylcarbamoyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 990682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).