3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one

C25H27N3O3S — CID 40816991

IUPAC3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one
SMILESO=C([C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1)N1CCCC1
InChIInChI=1S/C25H27N3O3S/c29-23-20-12-4-5-13-21(20)26-25(28(23)17-19-11-8-16-31-19)32-22(18-9-2-1-3-10-18)24(30)27-14-6-7-15-27/h1-5,9-10,12-13,19,22H,6-8,11,14-17H2/t19-,22+/m0/s1
InChIKeyMYAUFPNCIUSVKD-SIKLNZKXSA-N
MW449.58 g/mol
LogP4.03
Rot. Bonds6

About 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one

3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one (PubChem CID 40816991) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one
PubChem CID40816991
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one
SMILESO=C([C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1)N1CCCC1
InChIInChI=1S/C25H27N3O3S/c29-23-20-12-4-5-13-21(20)26-25(28(23)17-19-11-8-16-31-19)32-22(18-9-2-1-3-10-18)24(30)27-14-6-7-15-27/h1-5,9-10,12-13,19,22H,6-8,11,14-17H2/t19-,22+/m0/s1
InChIKeyMYAUFPNCIUSVKD-SIKLNZKXSA-N
XLogP4.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27716286
(2R)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 51491195
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
3-cyclopropyl-2-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 8981712
(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8550901
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515522
2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4825080
(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068
2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
CID 24654189

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one (CID 40816991) is 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one is O=C([C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1)N1CCCC1.
What is the InChIKey of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one?
The InChIKey is MYAUFPNCIUSVKD-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-23-20-12-4-5-13-21(20)26-25(28(23)17-19-11-8-16-31-19)32-22(18-9-2-1-3-10-18)24(30)27-14-6-7-15-27/h1-5,9-10,12-13,19,22H,6-8,11,14-17H2/t19-,22+/m0/s1.
What are the key properties of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one?
3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 40816991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).