tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H20ClNO3S — CID 118639178

IUPACtert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)sc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-19(2,3)24-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)25-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyXGGISCHRLYHPJE-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118639178) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118639178
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nametert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)sc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-19(2,3)24-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)25-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyXGGISCHRLYHPJE-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140937193
tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118654094
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412247
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153167074
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118639178) is tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)sc1Cl.
What is the InChIKey of tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XGGISCHRLYHPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-19(2,3)24-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)25-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.89 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118639178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).