6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H20FN3O2S — CID 88587837

IUPAC6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N(C)CCCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C19H20FN3O2S/c1-22(14-5-7-15(25-2)8-6-14)10-3-11-23-18(24)16-12-13(20)4-9-17(16)21-19(23)26/h4-9,12H,3,10-11H2,1-2H3,(H,21,26)
InChIKeyROKQHKMMHMWZEV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.73
Rot. Bonds6

About 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one

6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 88587837) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID88587837
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N(C)CCCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C19H20FN3O2S/c1-22(14-5-7-15(25-2)8-6-14)10-3-11-23-18(24)16-12-13(20)4-9-17(16)21-19(23)26/h4-9,12H,3,10-11H2,1-2H3,(H,21,26)
InChIKeyROKQHKMMHMWZEV-UHFFFAOYSA-N
XLogP3.73
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 88587837) is 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(N(C)CCCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1.
What is the InChIKey of 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ROKQHKMMHMWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-22(14-5-7-15(25-2)8-6-14)10-3-11-23-18(24)16-12-13(20)4-9-17(16)21-19(23)26/h4-9,12H,3,10-11H2,1-2H3,(H,21,26).
What are the key properties of 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 373.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 88587837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).