2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

C21H20ClN5S2 — CID 2816337

IUPAC2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIInChI=1S/C21H20ClN5S2/c1-4-9-27-19(18-17(23)16-12(2)10-13(3)24-20(16)29-18)25-26-21(27)28-11-14-7-5-6-8-15(14)22/h4-8,10H,1,9,11,23H2,2-3H3
InChIKeyRJRDYSWDEWFMOM-UHFFFAOYSA-N
MW442.01 g/mol
LogP5.89
Rot. Bonds6

About 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine

2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (PubChem CID 2816337) has the molecular formula C21H20ClN5S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
PubChem CID2816337
Molecular FormulaC21H20ClN5S2
Molecular Weight442.01 g/mol
Exact Mass441.08
IUPAC Name2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIInChI=1S/C21H20ClN5S2/c1-4-9-27-19(18-17(23)16-12(2)10-13(3)24-20(16)29-18)25-26-21(27)28-11-14-7-5-6-8-15(14)22/h4-8,10H,1,9,11,23H2,2-3H3
InChIKeyRJRDYSWDEWFMOM-UHFFFAOYSA-N
XLogP5.89
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine (CID 2816337) is 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is C=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N.
What is the InChIKey of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The InChIKey is RJRDYSWDEWFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S2/c1-4-9-27-19(18-17(23)16-12(2)10-13(3)24-20(16)29-18)25-26-21(27)28-11-14-7-5-6-8-15(14)22/h4-8,10H,1,9,11,23H2,2-3H3.
What are the key properties of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine has a molecular weight of 442.01 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 2816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).