3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile

C22H23N3O2S — CID 42157039

IUPAC3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)OCCCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O2S/c1-16(2)27-12-6-11-25-21(26)19-9-3-4-10-20(19)24-22(25)28-15-18-8-5-7-17(13-18)14-23/h3-5,7-10,13,16H,6,11-12,15H2,1-2H3
InChIKeyRFVFARSARDKTGX-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.38
Rot. Bonds8

About 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile

3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 42157039) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID42157039
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)OCCCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O2S/c1-16(2)27-12-6-11-25-21(26)19-9-3-4-10-20(19)24-22(25)28-15-18-8-5-7-17(13-18)14-23/h3-5,7-10,13,16H,6,11-12,15H2,1-2H3
InChIKeyRFVFARSARDKTGX-UHFFFAOYSA-N
XLogP4.38
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7868885
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 55373117

Frequently Asked Questions

What is the IUPAC name of 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 42157039) is 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile is CC(C)OCCCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RFVFARSARDKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16(2)27-12-6-11-25-21(26)19-9-3-4-10-20(19)24-22(25)28-15-18-8-5-7-17(13-18)14-23/h3-5,7-10,13,16H,6,11-12,15H2,1-2H3.
What are the key properties of 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile?
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 393.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42157039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).