tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate

C20H24BrNO3S — CID 166806359

IUPACtert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCc1sc(C=O)cc1C1C2C=C(Br)C=CC2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO3S/c1-12-16(10-15(11-23)26-12)18-17-9-14(21)6-5-13(17)7-8-22(18)19(24)25-20(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3
InChIKeyCIXUBBKHUWPTIV-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.63
Rot. Bonds2

About tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 166806359) has the molecular formula C20H24BrNO3S and a molecular weight of 438.39 g/mol. Its IUPAC name is tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID166806359
Molecular FormulaC20H24BrNO3S
Molecular Weight438.39 g/mol
Exact Mass437.07
IUPAC Nametert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCc1sc(C=O)cc1C1C2C=C(Br)C=CC2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrNO3S/c1-12-16(10-15(11-23)26-12)18-17-9-14(21)6-5-13(17)7-8-22(18)19(24)25-20(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3
InChIKeyCIXUBBKHUWPTIV-UHFFFAOYSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412247
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106638640
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
2-O-(6-bromo-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 134270084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate (CID 166806359) is tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate is Cc1sc(C=O)cc1C1C2C=C(Br)C=CC2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CIXUBBKHUWPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3S/c1-12-16(10-15(11-23)26-12)18-17-9-14(21)6-5-13(17)7-8-22(18)19(24)25-20(2,3)4/h5-6,9-11,13,17-18H,7-8H2,1-4H3.
What are the key properties of tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166806359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).