amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol

C20H20N4O2S3 — CID 130296070

IUPACamino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)O)cc3)c2c1N
InChIInChI=1S/C20H20N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10,17,25H,2,9,21-22H2,1H3
InChIKeyZFDALYRXJTZWBG-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.14
Rot. Bonds6

About amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol

amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (PubChem CID 130296070) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.

Molecular Properties

Compound Nameamino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
PubChem CID130296070
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Nameamino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
SMILESCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)O)cc3)c2c1N
InChIInChI=1S/C20H20N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10,17,25H,2,9,21-22H2,1H3
InChIKeyZFDALYRXJTZWBG-UHFFFAOYSA-N
XLogP4.14
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The IUPAC name of amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (CID 130296070) is amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.
What is the SMILES notation for amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The canonical SMILES for amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is CCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(N)O)cc3)c2c1N.
What is the InChIKey of amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
The InChIKey is ZFDALYRXJTZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-2-9-29(26)20-16(21)15-13(11-3-5-12(6-4-11)17(22)25)10-14(24-19(15)28-20)18-23-7-8-27-18/h3-8,10,17,25H,2,9,21-22H2,1H3.
What are the key properties of amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol?
amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol has a molecular weight of 444.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[3-amino-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 130296070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).