3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

C25H23N5O2S — CID 27967242

IUPAC3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C#N
InChIInChI=1S/C25H23N5O2S/c1-17-21(14-26)23(30(28-17)18-8-3-2-4-9-18)16-33-25-27-22-12-6-5-11-20(22)24(31)29(25)15-19-10-7-13-32-19/h2-6,8-9,11-12,19H,7,10,13,15-16H2,1H3/t19-/m0/s1
InChIKeyBSCYYPVOBPQBFN-IBGZPJMESA-N
MW457.56 g/mol
LogP4.23
Rot. Bonds6

About 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 27967242) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID27967242
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C#N
InChIInChI=1S/C25H23N5O2S/c1-17-21(14-26)23(30(28-17)18-8-3-2-4-9-18)16-33-25-27-22-12-6-5-11-20(22)24(31)29(25)15-19-10-7-13-32-19/h2-6,8-9,11-12,19H,7,10,13,15-16H2,1H3/t19-/m0/s1
InChIKeyBSCYYPVOBPQBFN-IBGZPJMESA-N
XLogP4.23
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile with MolForge

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Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4588733
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 35361433
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 39065738

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (CID 27967242) is 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C#N.
What is the InChIKey of 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is BSCYYPVOBPQBFN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-21(14-26)23(30(28-17)18-8-3-2-4-9-18)16-33-25-27-22-12-6-5-11-20(22)24(31)29(25)15-19-10-7-13-32-19/h2-6,8-9,11-12,19H,7,10,13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 457.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 27967242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).