2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C21H19ClF3N3O3S — CID 42015620

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClF3N3O3S/c1-31-9-3-8-28-19(30)16-7-6-14(22)11-17(16)27-20(28)32-12-18(29)26-15-5-2-4-13(10-15)21(23,24)25/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,26,29)
InChIKeyMQQQJZCKJQJLGW-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.84
Rot. Bonds8

About 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 42015620) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID42015620
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClF3N3O3S/c1-31-9-3-8-28-19(30)16-7-6-14(22)11-17(16)27-20(28)32-12-18(29)26-15-5-2-4-13(10-15)21(23,24)25/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,26,29)
InChIKeyMQQQJZCKJQJLGW-UHFFFAOYSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 27270394
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2611294
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-quinolin-5-ylacetamide
CID 24593218

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 42015620) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is COCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MQQQJZCKJQJLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-31-9-3-8-28-19(30)16-7-6-14(22)11-17(16)27-20(28)32-12-18(29)26-15-5-2-4-13(10-15)21(23,24)25/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,26,29).
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 485.92 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 42015620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).