tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H22ClNO3S — CID 167431950

IUPACtert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCc3ccc(Cl)s3)cc2C1
InChIInChI=1S/C19H22ClNO3S/c1-19(2,3)24-18(22)21-9-8-13-4-5-15(10-14(13)11-21)23-12-16-6-7-17(20)25-16/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyFTKQYBMLYOJCCD-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167431950) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167431950
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Nametert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCc3ccc(Cl)s3)cc2C1
InChIInChI=1S/C19H22ClNO3S/c1-19(2,3)24-18(22)21-9-8-13-4-5-15(10-14(13)11-21)23-12-16-6-7-17(20)25-16/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyFTKQYBMLYOJCCD-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167431950) is tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OCc3ccc(Cl)s3)cc2C1.
What is the InChIKey of tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FTKQYBMLYOJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-19(2,3)24-18(22)21-9-8-13-4-5-15(10-14(13)11-21)23-12-16-6-7-17(20)25-16/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 379.91 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167431950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).