N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H19ClF3N3O3S — CID 3177953

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H19ClF3N3O3S/c1-31-10-4-9-28-19(30)14-5-2-3-6-16(14)27-20(28)32-12-18(29)26-17-11-13(21(23,24)25)7-8-15(17)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,26,29)
InChIKeyBDHDTKLXHYWDGQ-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.84
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3177953) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3177953
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H19ClF3N3O3S/c1-31-10-4-9-28-19(30)14-5-2-3-6-16(14)27-20(28)32-12-18(29)26-17-11-13(21(23,24)25)7-8-15(17)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,26,29)
InChIKeyBDHDTKLXHYWDGQ-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

N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
N-(2-chloro-4-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2610690
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2642674
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579130
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 18205272
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3177953) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BDHDTKLXHYWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-31-10-4-9-28-19(30)14-5-2-3-6-16(14)27-20(28)32-12-18(29)26-17-11-13(21(23,24)25)7-8-15(17)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,26,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide 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 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3177953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).