N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide

C19H16ClF3N4OS — CID 27108318

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
SMILESCCNc1nc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C19H16ClF3N4OS/c1-2-24-17-11-6-3-4-9-14(11)25-18(27-17)29-10-15(28)26-16-12(19(21,22)23)7-5-8-13(16)20/h3-9H,2,10H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyMEORTIUKYNICCA-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.46
Rot. Bonds6

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide (PubChem CID 27108318) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
PubChem CID27108318
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
SMILESCCNc1nc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C19H16ClF3N4OS/c1-2-24-17-11-6-3-4-9-14(11)25-18(27-17)29-10-15(28)26-16-12(19(21,22)23)7-5-8-13(16)20/h3-9H,2,10H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyMEORTIUKYNICCA-UHFFFAOYSA-N
XLogP5.46
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 27098324
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2484951
3-[[2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18275768
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517303
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
N-ethyl-2-(2,2,2-trifluoroethylsulfanyl)quinazolin-4-amine
CID 154837193
N-[4-(diethylsulfamoyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 27098326
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 17407158
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
1-(2,4-dihydroxyphenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 38991640
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541619
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 17407156

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide (CID 27108318) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide is CCNc1nc(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is MEORTIUKYNICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-2-24-17-11-6-3-4-9-14(11)25-18(27-17)29-10-15(28)26-16-12(19(21,22)23)7-5-8-13(16)20/h3-9H,2,10H2,1H3,(H,26,28)(H,24,25,27).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 440.88 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 27108318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).