2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C19H21N5OS3 — CID 129281193

IUPAC2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m0/s1
InChIKeyLKPKDKDBZLBUIC-NDEPHWFRSA-N
MW431.61 g/mol
LogP4.62
Rot. Bonds6

About 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 129281193) has the molecular formula C19H21N5OS3 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID129281193
Molecular FormulaC19H21N5OS3
Molecular Weight431.61 g/mol
Exact Mass431.09
IUPAC Name2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m0/s1
InChIKeyLKPKDKDBZLBUIC-NDEPHWFRSA-N
XLogP4.62
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 129281193) is 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is LKPKDKDBZLBUIC-NDEPHWFRSA-N. The full InChI is InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 431.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129281193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).