tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H21ClN4O2S — CID 169287874

IUPACtert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CNc3ccc(Cl)nn3)csc2C1
InChIInChI=1S/C17H21ClN4O2S/c1-17(2,3)24-16(23)22-7-6-12-11(10-25-13(12)9-22)8-19-15-5-4-14(18)20-21-15/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyMLKGCZBMFOYXGS-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 169287874) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID169287874
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Nametert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CNc3ccc(Cl)nn3)csc2C1
InChIInChI=1S/C17H21ClN4O2S/c1-17(2,3)24-16(23)22-7-6-12-11(10-25-13(12)9-22)8-19-15-5-4-14(18)20-21-15/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyMLKGCZBMFOYXGS-UHFFFAOYSA-N
XLogP4.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 175910597
tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 170560773
tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601
tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 164720205
tert-butyl 2-[(6-chloropyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 33266715
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165142835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 169287874) is tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CNc3ccc(Cl)nn3)csc2C1.
What is the InChIKey of tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MLKGCZBMFOYXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-17(2,3)24-16(23)22-7-6-12-11(10-25-13(12)9-22)8-19-15-5-4-14(18)20-21-15/h4-5,10H,6-9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 380.90 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 169287874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).