2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C24H27N3O3S — CID 40988088

IUPAC2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)n1C1CC1
InChIInChI=1S/C24H27N3O3S/c1-15-12-20(16(2)27(15)17-9-10-17)22(28)14-31-24-25-21-8-4-3-7-19(21)23(29)26(24)13-18-6-5-11-30-18/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyQOVNRMLBLCRPFP-GOSISDBHSA-N
MW437.57 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 40988088) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID40988088
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)n1C1CC1
InChIInChI=1S/C24H27N3O3S/c1-15-12-20(16(2)27(15)17-9-10-17)22(28)14-31-24-25-21-8-4-3-7-19(21)23(29)26(24)13-18-6-5-11-30-18/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyQOVNRMLBLCRPFP-GOSISDBHSA-N
XLogP4.30
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4822087
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
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-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 40988088) is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)n1C1CC1.
What is the InChIKey of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is QOVNRMLBLCRPFP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-12-20(16(2)27(15)17-9-10-17)22(28)14-31-24-25-21-8-4-3-7-19(21)23(29)26(24)13-18-6-5-11-30-18/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 437.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 40988088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).