2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

C21H20N2S3 — CID 118059028

IUPAC2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2S3/c1-2-3-11-25-21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-12-24-17/h4-10,12-13H,2-3,11,22H2,1H3
InChIKeyOURPYJALSREOSD-UHFFFAOYSA-N
MW396.61 g/mol
LogP7.17
Rot. Bonds6

About 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 118059028) has the molecular formula C21H20N2S3 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID118059028
Molecular FormulaC21H20N2S3
Molecular Weight396.61 g/mol
Exact Mass396.08
IUPAC Name2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2S3/c1-2-3-11-25-21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-12-24-17/h4-10,12-13H,2-3,11,22H2,1H3
InChIKeyOURPYJALSREOSD-UHFFFAOYSA-N
XLogP7.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 118059028) is 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is CCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is OURPYJALSREOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S3/c1-2-3-11-25-21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-12-24-17/h4-10,12-13H,2-3,11,22H2,1H3.
What are the key properties of 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 396.61 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).