7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one

C22H19ClN2O2S — CID 7906332

IUPAC7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-5-6-15(2)16(10-14)13-28-22-24-20-11-17(23)7-8-19(20)21(26)25(22)12-18-4-3-9-27-18/h3-11H,12-13H2,1-2H3
InChIKeySNWPHUZQUWLMCV-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.60
Rot. Bonds5

About 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one

7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 7906332) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID7906332
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-5-6-15(2)16(10-14)13-28-22-24-20-11-17(23)7-8-19(20)21(26)25(22)12-18-4-3-9-27-18/h3-11H,12-13H2,1-2H3
InChIKeySNWPHUZQUWLMCV-UHFFFAOYSA-N
XLogP5.60
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4821809
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
CID 24558182
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2108704
7-chloro-2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 18281936
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526722
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(1-phenylethyl)acetamide
CID 46811148
(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6223631
7-chloro-3-(furan-2-ylmethyl)-2-(5-nitropyrimidin-2-yl)sulfanylquinazolin-4-one
CID 133467067
7-chloro-3-(furan-2-ylmethyl)-2-[(1S)-2-oxocyclopentyl]sulfanylquinazolin-4-one
CID 2680002

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one (CID 7906332) is 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one is Cc1ccc(C)c(CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c1.
What is the InChIKey of 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is SNWPHUZQUWLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14-5-6-15(2)16(10-14)13-28-22-24-20-11-17(23)7-8-19(20)21(26)25(22)12-18-4-3-9-27-18/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 410.93 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 7906332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).