6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H18FN3OS — CID 172855816

IUPAC6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCCC1CCn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C15H18FN3OS/c1-18-7-2-3-11(18)6-8-19-14(20)12-9-10(16)4-5-13(12)17-15(19)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,17,21)
InChIKeyYROYMYQWEHWTGR-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.68
Rot. Bonds3

About 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 172855816) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID172855816
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCCC1CCn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C15H18FN3OS/c1-18-7-2-3-11(18)6-8-19-14(20)12-9-10(16)4-5-13(12)17-15(19)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,17,21)
InChIKeyYROYMYQWEHWTGR-UHFFFAOYSA-N
XLogP2.68
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 172855816) is 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is CN1CCCC1CCn1c(=S)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YROYMYQWEHWTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-18-7-2-3-11(18)6-8-19-14(20)12-9-10(16)4-5-13(12)17-15(19)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,17,21).
What are the key properties of 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 307.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 172855816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).