7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one

C21H23ClN2O3S — CID 42402642

IUPAC7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCOc2ccccc2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O3S/c1-15-6-3-4-7-19(15)27-12-13-28-21-23-18-14-16(22)8-9-17(18)20(25)24(21)10-5-11-26-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyRTTFBNSGJXNMJT-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.57
Rot. Bonds9

About 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one

7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 42402642) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID42402642
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCCOc2ccccc2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O3S/c1-15-6-3-4-7-19(15)27-12-13-28-21-23-18-14-16(22)8-9-17(18)20(25)24(21)10-5-11-26-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyRTTFBNSGJXNMJT-UHFFFAOYSA-N
XLogP4.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3969444
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 27270394
7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112777929
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one (CID 42402642) is 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one is COCCCn1c(SCCOc2ccccc2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is RTTFBNSGJXNMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-15-6-3-4-7-19(15)27-12-13-28-21-23-18-14-16(22)8-9-17(18)20(25)24(21)10-5-11-26-2/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 418.95 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42402642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).