2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C23H24F4N6O3S — CID 144764632

IUPAC2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(N=S2(=O)CCC(N)C2)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c12
InChIInChI=1S/C23H24F4N6O3S/c1-13-6-16(33-37(35)5-4-15(28)10-37)8-18-21(13)22(31-12-30-18)32-17-3-2-14(24)7-19(17)36-9-20(34)29-11-23(25,26)27/h2-3,6-8,12,15H,4-5,9-11,28H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyHGFCDCRILHOGFU-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.71
Rot. Bonds7

About 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 144764632) has the molecular formula C23H24F4N6O3S and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID144764632
Molecular FormulaC23H24F4N6O3S
Molecular Weight540.54 g/mol
Exact Mass540.16
IUPAC Name2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(N=S2(=O)CCC(N)C2)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c12
InChIInChI=1S/C23H24F4N6O3S/c1-13-6-16(33-37(35)5-4-15(28)10-37)8-18-21(13)22(31-12-30-18)32-17-3-2-14(24)7-19(17)36-9-20(34)29-11-23(25,26)27/h2-3,6-8,12,15H,4-5,9-11,28H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyHGFCDCRILHOGFU-UHFFFAOYSA-N
XLogP3.71
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

(2R)-2-[2-[[7-[[(3S)-3-amino-1-oxothiolan-1-ylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-1-(2,2,2-trifluoroethylamino)propan-1-ol
CID 134269410
N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 134269553
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
tert-butyl (3R)-3-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 90140686
2-[5-chloro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
CID 134269420
2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
CID 144956191
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
CID 118146183
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 144764632) is 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(N=S2(=O)CCC(N)C2)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c12.
What is the InChIKey of 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HGFCDCRILHOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O3S/c1-13-6-16(33-37(35)5-4-15(28)10-37)8-18-21(13)22(31-12-30-18)32-17-3-2-14(24)7-19(17)36-9-20(34)29-11-23(25,26)27/h2-3,6-8,12,15H,4-5,9-11,28H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 540.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 144764632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).