7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C21H21N3O3S — CID 51264700

IUPAC7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-23-20(26)16-10-7-14(12-17(16)22-21(23)28)19(25)24-11-3-4-18(24)13-5-8-15(27-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,28)
InChIKeyMOUXWYOLDPRAPG-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.58
Rot. Bonds3

About 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 51264700) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID51264700
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-23-20(26)16-10-7-14(12-17(16)22-21(23)28)19(25)24-11-3-4-18(24)13-5-8-15(27-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,28)
InChIKeyMOUXWYOLDPRAPG-UHFFFAOYSA-N
XLogP3.58
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 52537498
7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 95045601
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 46548249
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98283303
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259
1-[4-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 51299278
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 41296431
7-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52535540

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 51264700) is 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(C2CCCN2C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MOUXWYOLDPRAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23-20(26)16-10-7-14(12-17(16)22-21(23)28)19(25)24-11-3-4-18(24)13-5-8-15(27-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,28).
What are the key properties of 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 395.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 51264700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).