tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C20H20ClN3O2S — CID 170725401

IUPACtert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(-c3nc4cc(Cl)ncc4s3)cccc21
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)26-19(25)24-9-5-7-12-13(6-4-8-15(12)24)18-23-14-10-17(21)22-11-16(14)27-18/h4,6,8,10-11H,5,7,9H2,1-3H3
InChIKeyBHYFQJCDBJOCTH-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.70
Rot. Bonds1

About tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 170725401) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID170725401
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Nametert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(-c3nc4cc(Cl)ncc4s3)cccc21
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)26-19(25)24-9-5-7-12-13(6-4-8-15(12)24)18-23-14-10-17(21)22-11-16(14)27-18/h4,6,8,10-11H,5,7,9H2,1-3H3
InChIKeyBHYFQJCDBJOCTH-UHFFFAOYSA-N
XLogP5.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-(chloromethyl) 3,4-dihydro-2H-quinoline-1,5-dicarboxylate
CID 165439271
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 158840440
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
CID 160918751
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 2-(4-pyridin-2-yl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 175217445
tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155390796
tert-butyl 4-(benzylamino)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 118239452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 170725401) is tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2c(-c3nc4cc(Cl)ncc4s3)cccc21.
What is the InChIKey of tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BHYFQJCDBJOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-20(2,3)26-19(25)24-9-5-7-12-13(6-4-8-15(12)24)18-23-14-10-17(21)22-11-16(14)27-18/h4,6,8,10-11H,5,7,9H2,1-3H3.
What are the key properties of tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 401.92 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 170725401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).