5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile

C21H23N3O2S — CID 3770953

IUPAC5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile
SMILESCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3sc(C#N)c(N)c32)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-5-10-26-15-8-6-14(7-9-15)18-17(13(3)25)12(2)24-21-19(18)20(23)16(11-22)27-21/h6-9,18,24H,4-5,10,23H2,1-3H3
InChIKeyULEOIBMVJSRCBU-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.80
Rot. Bonds6

About 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile

5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile (PubChem CID 3770953) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile
PubChem CID3770953
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile
SMILESCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3sc(C#N)c(N)c32)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-5-10-26-15-8-6-14(7-9-15)18-17(13(3)25)12(2)24-21-19(18)20(23)16(11-22)27-21/h6-9,18,24H,4-5,10,23H2,1-3H3
InChIKeyULEOIBMVJSRCBU-UHFFFAOYSA-N
XLogP4.80
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile?
The IUPAC name of 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile (CID 3770953) is 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile.
What is the SMILES notation for 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile?
The canonical SMILES for 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile is CCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3sc(C#N)c(N)c32)cc1.
What is the InChIKey of 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile?
The InChIKey is ULEOIBMVJSRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-5-10-26-15-8-6-14(7-9-15)18-17(13(3)25)12(2)24-21-19(18)20(23)16(11-22)27-21/h6-9,18,24H,4-5,10,23H2,1-3H3.
What are the key properties of 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile?
5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile has a molecular weight of 381.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-amino-4-(4-butoxyphenyl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-2-carbonitrile is sourced from PubChem (CID 3770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).