ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

C19H22IN3O3S — CID 163808094

IUPACethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(N)=O)c3C2)sc1CCCI
InChIInChI=1S/C19H22IN3O3S/c1-2-26-18(25)16-15(7-4-9-20)27-19(22-16)23-10-8-12-5-3-6-13(17(21)24)14(12)11-23/h3,5-6H,2,4,7-11H2,1H3,(H2,21,24)
InChIKeyNKVBASFZWWNOEI-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 163808094) has the molecular formula C19H22IN3O3S and a molecular weight of 499.37 g/mol. Its IUPAC name is ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
PubChem CID163808094
Molecular FormulaC19H22IN3O3S
Molecular Weight499.37 g/mol
Exact Mass499.04
IUPAC Nameethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(N)=O)c3C2)sc1CCCI
InChIInChI=1S/C19H22IN3O3S/c1-2-26-18(25)16-15(7-4-9-20)27-19(22-16)23-10-8-12-5-3-6-13(17(21)24)14(12)11-23/h3,5-6H,2,4,7-11H2,1H3,(H2,21,24)
InChIKeyNKVBASFZWWNOEI-UHFFFAOYSA-N
XLogP3.35
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (CID 163808094) is ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(N)=O)c3C2)sc1CCCI.
What is the InChIKey of ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NKVBASFZWWNOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O3S/c1-2-26-18(25)16-15(7-4-9-20)27-19(22-16)23-10-8-12-5-3-6-13(17(21)24)14(12)11-23/h3,5-6H,2,4,7-11H2,1H3,(H2,21,24).
What are the key properties of ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163808094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).