2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one

C22H25N3O3S — CID 8747914

IUPAC2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
SMILESCCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-6-11-25-21(28)16-9-7-8-10-17(16)24-22(25)29-15(5)20(27)19-12(2)18(14(4)26)13(3)23-19/h7-10,15,23H,6,11H2,1-5H3/t15-/m1/s1
InChIKeyLSLNRBBNWBVHPS-OAHLLOKOSA-N
MW411.53 g/mol
LogP4.32
Rot. Bonds7

About 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one

2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one (PubChem CID 8747914) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
PubChem CID8747914
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
SMILESCCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-6-11-25-21(28)16-9-7-8-10-17(16)24-22(25)29-15(5)20(27)19-12(2)18(14(4)26)13(3)23-19/h7-10,15,23H,6,11H2,1-5H3/t15-/m1/s1
InChIKeyLSLNRBBNWBVHPS-OAHLLOKOSA-N
XLogP4.32
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 4817228
2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
CID 24558828
2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329676
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329967
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2R)-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 9329810
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-benzylimidazol-2-yl)sulfanylpropan-1-one
CID 40798075
N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8940921
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one?
The IUPAC name of 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one (CID 8747914) is 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one is CCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one?
The InChIKey is LSLNRBBNWBVHPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-6-11-25-21(28)16-9-7-8-10-17(16)24-22(25)29-15(5)20(27)19-12(2)18(14(4)26)13(3)23-19/h7-10,15,23H,6,11H2,1-5H3/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one?
2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one has a molecular weight of 411.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one is sourced from PubChem (CID 8747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).