3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde

C21H18BrN3OS3 — CID 134192958

IUPAC3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde
SMILESCCCCSc1sc2nc(-c3nccs3)c(C=O)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C21H18BrN3OS3/c1-2-3-9-28-21-17(23)16-15(12-4-6-13(22)7-5-12)14(11-26)18(25-19(16)29-21)20-24-8-10-27-20/h4-8,10-11H,2-3,9,23H2,1H3
InChIKeyFCVFMIYISCKOKY-UHFFFAOYSA-N
MW504.50 g/mol
LogP7.14
Rot. Bonds7

About 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde

3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde (PubChem CID 134192958) has the molecular formula C21H18BrN3OS3 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde
PubChem CID134192958
Molecular FormulaC21H18BrN3OS3
Molecular Weight504.50 g/mol
Exact Mass502.98
IUPAC Name3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde
SMILESCCCCSc1sc2nc(-c3nccs3)c(C=O)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C21H18BrN3OS3/c1-2-3-9-28-21-17(23)16-15(12-4-6-13(22)7-5-12)14(11-26)18(25-19(16)29-21)20-24-8-10-27-20/h4-8,10-11H,2-3,9,23H2,1H3
InChIKeyFCVFMIYISCKOKY-UHFFFAOYSA-N
XLogP7.14
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde (CID 134192958) is 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde is CCCCSc1sc2nc(-c3nccs3)c(C=O)c(-c3ccc(Br)cc3)c2c1N.
What is the InChIKey of 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is FCVFMIYISCKOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS3/c1-2-3-9-28-21-17(23)16-15(12-4-6-13(22)7-5-12)14(11-26)18(25-19(16)29-21)20-24-8-10-27-20/h4-8,10-11H,2-3,9,23H2,1H3.
What are the key properties of 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde?
3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 504.50 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 134192958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).