ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C25H22N2O4S — CID 2373730

IUPACethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22N2O4S/c1-4-30-25(29)22-21(20-15(2)13-16(3)26-24(20)32-22)27-23(28)17-9-8-12-19(14-17)31-18-10-6-5-7-11-18/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyWQSCVSRCMGOWHC-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.13
Rot. Bonds6

About ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2373730) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2373730
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Nameethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22N2O4S/c1-4-30-25(29)22-21(20-15(2)13-16(3)26-24(20)32-22)27-23(28)17-9-8-12-19(14-17)31-18-10-6-5-7-11-18/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyWQSCVSRCMGOWHC-UHFFFAOYSA-N
XLogP6.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 2373730) is ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WQSCVSRCMGOWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-30-25(29)22-21(20-15(2)13-16(3)26-24(20)32-22)27-23(28)17-9-8-12-19(14-17)31-18-10-6-5-7-11-18/h5-14H,4H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2373730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).