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

C29H29N3O2S — CID 32974559

IUPAC3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C29H29N3O2S/c33-27(31-18-6-7-19-31)24-16-14-23(15-17-24)21-35-29-30-26-13-5-4-12-25(26)28(34)32(29)20-8-11-22-9-2-1-3-10-22/h1-5,9-10,12-17H,6-8,11,18-21H2
InChIKeyXVCXIKLYZOZKCT-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.56
Rot. Bonds8

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

3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 32974559) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID32974559
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C29H29N3O2S/c33-27(31-18-6-7-19-31)24-16-14-23(15-17-24)21-35-29-30-26-13-5-4-12-25(26)28(34)32(29)20-8-11-22-9-2-1-3-10-22/h1-5,9-10,12-17H,6-8,11,18-21H2
InChIKeyXVCXIKLYZOZKCT-UHFFFAOYSA-N
XLogP5.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-3-(3-phenylpropyl)quinazolin-4-one
CID 8602777
4-benzyl-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32973600
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 32974559) is 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one is O=C(c1ccc(CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cc1)N1CCCC1.
What is the InChIKey of 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is XVCXIKLYZOZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c33-27(31-18-6-7-19-31)24-16-14-23(15-17-24)21-35-29-30-26-13-5-4-12-25(26)28(34)32(29)20-8-11-22-9-2-1-3-10-22/h1-5,9-10,12-17H,6-8,11,18-21H2.
What are the key properties of 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 483.64 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 32974559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).