8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H19N3O3S — CID 167925873

IUPAC8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCc1nnc(N2CCc3c(C(=O)O)ccc(OC)c3C2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-4-14-17-18-16(23-14)19-8-7-10-11(15(20)21)5-6-13(22-2)12(10)9-19/h5-6H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyMDLDUZIHYURCCF-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.76
Rot. Bonds5

About 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 167925873) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID167925873
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCc1nnc(N2CCc3c(C(=O)O)ccc(OC)c3C2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-4-14-17-18-16(23-14)19-8-7-10-11(15(20)21)5-6-13(22-2)12(10)9-19/h5-6H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyMDLDUZIHYURCCF-UHFFFAOYSA-N
XLogP2.76
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 167925873) is 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCCc1nnc(N2CCc3c(C(=O)O)ccc(OC)c3C2)s1.
What is the InChIKey of 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is MDLDUZIHYURCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-4-14-17-18-16(23-14)19-8-7-10-11(15(20)21)5-6-13(22-2)12(10)9-19/h5-6H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 167925873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).