2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C21H25N5OS3 — CID 118051828

IUPAC2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N
InChIInChI=1S/C21H25N5OS3/c1-5-6-9-30(27)21-17(22)16-13(15-11-24-18(12(2)3)26(15)4)10-14(25-20(16)29-21)19-23-7-8-28-19/h7-8,10-12H,5-6,9,22H2,1-4H3
InChIKeyASBMONXKYLRPGI-UHFFFAOYSA-N
MW459.67 g/mol
LogP5.43
Rot. Bonds7

About 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118051828) has the molecular formula C21H25N5OS3 and a molecular weight of 459.67 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118051828
Molecular FormulaC21H25N5OS3
Molecular Weight459.67 g/mol
Exact Mass459.12
IUPAC Name2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N
InChIInChI=1S/C21H25N5OS3/c1-5-6-9-30(27)21-17(22)16-13(15-11-24-18(12(2)3)26(15)4)10-14(25-20(16)29-21)19-23-7-8-28-19/h7-8,10-12H,5-6,9,22H2,1-4H3
InChIKeyASBMONXKYLRPGI-UHFFFAOYSA-N
XLogP5.43
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118051828) is 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is ASBMONXKYLRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS3/c1-5-6-9-30(27)21-17(22)16-13(15-11-24-18(12(2)3)26(15)4)10-14(25-20(16)29-21)19-23-7-8-28-19/h7-8,10-12H,5-6,9,22H2,1-4H3.
What are the key properties of 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 459.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).