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

C22H21ClN4O3S — CID 55386217

IUPAC7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN4O3S/c1-14(19-25-26-20(30-19)15-7-4-3-5-8-15)31-22-24-18-13-16(23)9-10-17(18)21(28)27(22)11-6-12-29-2/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyKUDLXGOIMUZNQQ-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.99
Rot. Bonds8

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

7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 55386217) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID55386217
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN4O3S/c1-14(19-25-26-20(30-19)15-7-4-3-5-8-15)31-22-24-18-13-16(23)9-10-17(18)21(28)27(22)11-6-12-29-2/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyKUDLXGOIMUZNQQ-UHFFFAOYSA-N
XLogP4.99
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
CID 42946182
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55530208
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 7628835
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
CID 55458287
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (CID 55386217) is 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is COCCCn1c(SC(C)c2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is KUDLXGOIMUZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-14(19-25-26-20(30-19)15-7-4-3-5-8-15)31-22-24-18-13-16(23)9-10-17(18)21(28)27(22)11-6-12-29-2/h3-5,7-10,13-14H,6,11-12H2,1-2H3.
What are the key properties of 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 456.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).