3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one

C26H24N4O2S — CID 32785497

IUPAC3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1)N1CCCC1
InChIInChI=1S/C26H24N4O2S/c31-24(29-14-3-4-15-29)21-11-9-19(10-12-21)18-33-26-28-23-8-2-1-7-22(23)25(32)30(26)17-20-6-5-13-27-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2
InChIKeyDVANUIMXXJOLAW-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.37
Rot. Bonds6

About 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one

3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 32785497) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID32785497
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1)N1CCCC1
InChIInChI=1S/C26H24N4O2S/c31-24(29-14-3-4-15-29)21-11-9-19(10-12-21)18-33-26-28-23-8-2-1-7-22(23)25(32)30(26)17-20-6-5-13-27-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2
InChIKeyDVANUIMXXJOLAW-UHFFFAOYSA-N
XLogP4.37
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27947366
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 40658523
4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32973600
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 52709325

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 32785497) is 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one is O=C(c1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1)N1CCCC1.
What is the InChIKey of 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is DVANUIMXXJOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c31-24(29-14-3-4-15-29)21-11-9-19(10-12-21)18-33-26-28-23-8-2-1-7-22(23)25(32)30(26)17-20-6-5-13-27-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2.
What are the key properties of 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 456.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 32785497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).