ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate

C26H24ClN3O3S — CID 11443302

IUPACethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-5-33-26(32)19-14(2)29-25-21(20(19)15-8-12-18(13-9-15)30(3)4)22(28)24(34-25)23(31)16-6-10-17(27)11-7-16/h6-13H,5,28H2,1-4H3
InChIKeyIYFXXRSOGHVHCI-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.98
Rot. Bonds6

About ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate (PubChem CID 11443302) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate
PubChem CID11443302
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Nameethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-5-33-26(32)19-14(2)29-25-21(20(19)15-8-12-18(13-9-15)30(3)4)22(28)24(34-25)23(31)16-6-10-17(27)11-7-16/h6-13H,5,28H2,1-4H3
InChIKeyIYFXXRSOGHVHCI-UHFFFAOYSA-N
XLogP5.98
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate (CID 11443302) is ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is IYFXXRSOGHVHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-5-33-26(32)19-14(2)29-25-21(20(19)15-8-12-18(13-9-15)30(3)4)22(28)24(34-25)23(31)16-6-10-17(27)11-7-16/h6-13H,5,28H2,1-4H3.
What are the key properties of ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 494.02 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11443302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).