7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one

C18H17ClN2O3S — CID 17392958

IUPAC7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCC2CCCO2)n1Cc1ccco1
InChIInChI=1S/C18H17ClN2O3S/c19-12-5-6-15-16(9-12)20-18(25-11-14-4-2-8-24-14)21(17(15)22)10-13-3-1-7-23-13/h1,3,5-7,9,14H,2,4,8,10-11H2
InChIKeyKLAGFCVUFIBXBH-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.96
Rot. Bonds5

About 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one

7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 17392958) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID17392958
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCC2CCCO2)n1Cc1ccco1
InChIInChI=1S/C18H17ClN2O3S/c19-12-5-6-15-16(9-12)20-18(25-11-14-4-2-8-24-14)21(17(15)22)10-13-3-1-7-23-13/h1,3,5-7,9,14H,2,4,8,10-11H2
InChIKeyKLAGFCVUFIBXBH-UHFFFAOYSA-N
XLogP3.96
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
7-chloro-3-(furan-2-ylmethyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 2567846
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
7-chloro-3-cyclopentyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 40952418
7-chloro-3-(furan-2-ylmethyl)-2-[(1S)-2-oxocyclopentyl]sulfanylquinazolin-4-one
CID 2680002
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526722
7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 7906332
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 7848890

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one (CID 17392958) is 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SCC2CCCO2)n1Cc1ccco1.
What is the InChIKey of 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is KLAGFCVUFIBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-12-5-6-15-16(9-12)20-18(25-11-14-4-2-8-24-14)21(17(15)22)10-13-3-1-7-23-13/h1,3,5-7,9,14H,2,4,8,10-11H2.
What are the key properties of 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 376.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 17392958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).