7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid

C18H23NO4S2 — CID 56667673

IUPAC7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C(CCCCC1CCSS1)Nc1ccc2c(c1)COC(C(=O)O)C2
InChIInChI=1S/C18H23NO4S2/c20-17(4-2-1-3-15-7-8-24-25-15)19-14-6-5-12-10-16(18(21)22)23-11-13(12)9-14/h5-6,9,15-16H,1-4,7-8,10-11H2,(H,19,20)(H,21,22)
InChIKeyKRQHPRIBLJFGIT-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.87
Rot. Bonds7

About 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid

7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid (PubChem CID 56667673) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid
PubChem CID56667673
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C(CCCCC1CCSS1)Nc1ccc2c(c1)COC(C(=O)O)C2
InChIInChI=1S/C18H23NO4S2/c20-17(4-2-1-3-15-7-8-24-25-15)19-14-6-5-12-10-16(18(21)22)23-11-13(12)9-14/h5-6,9,15-16H,1-4,7-8,10-11H2,(H,19,20)(H,21,22)
InChIKeyKRQHPRIBLJFGIT-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The IUPAC name of 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid (CID 56667673) is 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The canonical SMILES for 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid is O=C(CCCCC1CCSS1)Nc1ccc2c(c1)COC(C(=O)O)C2.
What is the InChIKey of 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The InChIKey is KRQHPRIBLJFGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S2/c20-17(4-2-1-3-15-7-8-24-25-15)19-14-6-5-12-10-16(18(21)22)23-11-13(12)9-14/h5-6,9,15-16H,1-4,7-8,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid?
7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid has a molecular weight of 381.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 56667673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).