4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid

C19H20N2O3S — CID 171344827

IUPAC4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1ccncc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3S/c22-18(23)6-3-11-25-17-7-9-20-12-16(17)19(24)21-10-8-14-4-1-2-5-15(14)13-21/h1-2,4-5,7,9,12H,3,6,8,10-11,13H2,(H,22,23)
InChIKeyGOXYBMBHJUHIQD-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.24
Rot. Bonds6

About 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid

4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid (PubChem CID 171344827) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid
PubChem CID171344827
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1ccncc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3S/c22-18(23)6-3-11-25-17-7-9-20-12-16(17)19(24)21-10-8-14-4-1-2-5-15(14)13-21/h1-2,4-5,7,9,12H,3,6,8,10-11,13H2,(H,22,23)
InChIKeyGOXYBMBHJUHIQD-UHFFFAOYSA-N
XLogP3.24
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid (CID 171344827) is 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid is O=C(O)CCCSc1ccncc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is GOXYBMBHJUHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(23)6-3-11-25-17-7-9-20-12-16(17)19(24)21-10-8-14-4-1-2-5-15(14)13-21/h1-2,4-5,7,9,12H,3,6,8,10-11,13H2,(H,22,23).
What are the key properties of 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid?
4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 171344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).