7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H16FN3O2S — CID 95045601

IUPAC7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-13-6-3-11(4-7-13)16-2-1-9-23(16)18(25)12-5-8-14-15(10-12)21-19(26)22-17(14)24/h3-8,10,16H,1-2,9H2,(H2,21,22,24,26)/t16-/m0/s1
InChIKeyMLSADISHLXPMPC-INIZCTEOSA-N
MW369.42 g/mol
LogP3.70
Rot. Bonds2

About 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 95045601) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID95045601
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-13-6-3-11(4-7-13)16-2-1-9-23(16)18(25)12-5-8-14-15(10-12)21-19(26)22-17(14)24/h3-8,10,16H,1-2,9H2,(H2,21,22,24,26)/t16-/m0/s1
InChIKeyMLSADISHLXPMPC-INIZCTEOSA-N
XLogP3.70
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
CID 95045596
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51264700
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99814874
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 55530016
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
1-[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 51338954
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 94617936
5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 70770514
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 51338958

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 95045601) is 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MLSADISHLXPMPC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-13-6-3-11(4-7-13)16-2-1-9-23(16)18(25)12-5-8-14-15(10-12)21-19(26)22-17(14)24/h3-8,10,16H,1-2,9H2,(H2,21,22,24,26)/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 369.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 95045601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).