2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one

C31H28FN3O2S — CID 2125145

IUPAC2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H28FN3O2S/c1-20-8-14-25(15-9-20)35-30(37)26-6-4-5-7-28(26)33-31(35)38-19-29(36)27-18-21(2)34(22(27)3)17-16-23-10-12-24(32)13-11-23/h4-15,18H,16-17,19H2,1-3H3
InChIKeyMPEPOKKVNDDUNU-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.47
Rot. Bonds8

About 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one

2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 2125145) has the molecular formula C31H28FN3O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
PubChem CID2125145
Molecular FormulaC31H28FN3O2S
Molecular Weight525.65 g/mol
Exact Mass525.19
IUPAC Name2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H28FN3O2S/c1-20-8-14-25(15-9-20)35-30(37)26-6-4-5-7-28(26)33-31(35)38-19-29(36)27-18-21(2)34(22(27)3)17-16-23-10-12-24(32)13-11-23/h4-15,18H,16-17,19H2,1-3H3
InChIKeyMPEPOKKVNDDUNU-UHFFFAOYSA-N
XLogP6.47
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4285291
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4237441
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3913601
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 4854261

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one (CID 2125145) is 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is MPEPOKKVNDDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O2S/c1-20-8-14-25(15-9-20)35-30(37)26-6-4-5-7-28(26)33-31(35)38-19-29(36)27-18-21(2)34(22(27)3)17-16-23-10-12-24(32)13-11-23/h4-15,18H,16-17,19H2,1-3H3.
What are the key properties of 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one?
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 525.65 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2125145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).