7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

C20H17ClN4O3S — CID 2647459

IUPAC7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H17ClN4O3S/c1-27-10-9-25-19(26)15-8-7-14(21)11-16(15)22-20(25)29-12-17-23-24-18(28-17)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyWICYCJUTTYUMMW-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.04
Rot. Bonds7

About 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2647459) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2647459
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H17ClN4O3S/c1-27-10-9-25-19(26)15-8-7-14(21)11-16(15)22-20(25)29-12-17-23-24-18(28-17)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyWICYCJUTTYUMMW-UHFFFAOYSA-N
XLogP4.04
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2647459) is 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is WICYCJUTTYUMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-27-10-9-25-19(26)15-8-7-14(21)11-16(15)22-20(25)29-12-17-23-24-18(28-17)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 428.90 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2647459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).