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

C20H19ClN4O3S2 — CID 55401057

IUPAC7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCCCc2nc(-c3cccs3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H19ClN4O3S2/c1-27-9-8-25-19(26)14-7-6-13(21)12-15(14)22-20(25)30-11-3-5-17-23-18(24-28-17)16-4-2-10-29-16/h2,4,6-7,10,12H,3,5,8-9,11H2,1H3
InChIKeyWMIOTLHZCFEXDE-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.53
Rot. Bonds9

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

7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 55401057) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
PubChem CID55401057
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCCCc2nc(-c3cccs3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H19ClN4O3S2/c1-27-9-8-25-19(26)14-7-6-13(21)12-15(14)22-20(25)30-11-3-5-17-23-18(24-28-17)16-4-2-10-29-16/h2,4,6-7,10,12H,3,5,8-9,11H2,1H3
InChIKeyWMIOTLHZCFEXDE-UHFFFAOYSA-N
XLogP4.53
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 27361464
7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46805368
3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55752579
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 52658668
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (CID 55401057) is 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is COCCn1c(SCCCc2nc(-c3cccs3)no2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is WMIOTLHZCFEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-27-9-8-25-19(26)14-7-6-13(21)12-15(14)22-20(25)30-11-3-5-17-23-18(24-28-17)16-4-2-10-29-16/h2,4,6-7,10,12H,3,5,8-9,11H2,1H3.
What are the key properties of 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 462.98 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55401057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).