2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide

C20H16FN5O2S — CID 144764636

IUPAC2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12
InChIInChI=1S/C20H16FN5O2S/c1-3-6-22-18(27)10-28-17-8-13(21)4-5-15(17)25-20-19-12(2)7-14(26-29)9-16(19)23-11-24-20/h1,4-5,7-9,11H,6,10H2,2H3,(H,22,27)(H,23,24,25)
InChIKeyXTBBCWCSSMOSLW-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.31
Rot. Bonds7

About 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide

2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 144764636) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
PubChem CID144764636
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12
InChIInChI=1S/C20H16FN5O2S/c1-3-6-22-18(27)10-28-17-8-13(21)4-5-15(17)25-20-19-12(2)7-14(26-29)9-16(19)23-11-24-20/h1,4-5,7-9,11H,6,10H2,2H3,(H,22,27)(H,23,24,25)
InChIKeyXTBBCWCSSMOSLW-UHFFFAOYSA-N
XLogP3.31
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide with MolForge

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Related Compounds

2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269481
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269498
N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269316
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
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
CID 144764652
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 134269553
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide (CID 144764636) is 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S)cc(C)c12.
What is the InChIKey of 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is XTBBCWCSSMOSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-3-6-22-18(27)10-28-17-8-13(21)4-5-15(17)25-20-19-12(2)7-14(26-29)9-16(19)23-11-24-20/h1,4-5,7-9,11H,6,10H2,2H3,(H,22,27)(H,23,24,25).
What are the key properties of 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide?
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 409.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 144764636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).