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

C15H17N3O2S — CID 65270196

IUPAC2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCCc1nsc(N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C15H17N3O2S/c1-2-5-12-16-15(21-17-12)18-9-8-10-6-3-4-7-11(10)13(18)14(19)20/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,19,20)
InChIKeyDWHSCDKYUZVPDN-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.68
Rot. Bonds4

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

2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65270196) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65270196
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCCc1nsc(N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C15H17N3O2S/c1-2-5-12-16-15(21-17-12)18-9-8-10-6-3-4-7-11(10)13(18)14(19)20/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,19,20)
InChIKeyDWHSCDKYUZVPDN-UHFFFAOYSA-N
XLogP2.68
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65270196) is 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCCc1nsc(N2CCc3ccccc3C2C(=O)O)n1.
What is the InChIKey of 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is DWHSCDKYUZVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-5-12-16-15(21-17-12)18-9-8-10-6-3-4-7-11(10)13(18)14(19)20/h3-4,6-7,13H,2,5,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65270196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).