2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C21H23N5S3 — CID 134194611

IUPAC2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIInChI=1S/C21H23N5S3/c1-3-4-8-28-21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-9-27-19/h7,9-12H,3-6,8,22H2,1-2H3
InChIKeyUBQPBKLDZUMXIA-UHFFFAOYSA-N
MW441.65 g/mol
LogP6.17
Rot. Bonds7

About 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 134194611) has the molecular formula C21H23N5S3 and a molecular weight of 441.65 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID134194611
Molecular FormulaC21H23N5S3
Molecular Weight441.65 g/mol
Exact Mass441.11
IUPAC Name2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCSc1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIInChI=1S/C21H23N5S3/c1-3-4-8-28-21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-9-27-19/h7,9-12H,3-6,8,22H2,1-2H3
InChIKeyUBQPBKLDZUMXIA-UHFFFAOYSA-N
XLogP6.17
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 134194611) is 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCSc1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N.
What is the InChIKey of 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is UBQPBKLDZUMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S3/c1-3-4-8-28-21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-9-27-19/h7,9-12H,3-6,8,22H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 441.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 134194611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).