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

C23H23ClF3N5O3S — CID 134269420

IUPAC2-[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
SMILESCc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(Cl)cc3OCC(=O)N[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C23H23ClF3N5O3S/c1-13-8-16(32-36(34)6-3-7-36)10-18-21(13)22(29-12-28-18)31-17-5-4-15(24)9-19(17)35-11-20(33)30-14(2)23(25,26)27/h4-5,8-10,12,14H,3,6-7,11H2,1-2H3,(H,30,33)(H,28,29,31)/t14-/m1/s1
InChIKeySMLGVANWZGFCPY-CQSZACIVSA-N
MW541.98 g/mol
LogP5.28
Rot. Bonds7

About 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

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 (PubChem CID 134269420) has the molecular formula C23H23ClF3N5O3S and a molecular weight of 541.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134269420
Molecular FormulaC23H23ClF3N5O3S
Molecular Weight541.98 g/mol
Exact Mass541.12
IUPAC Name2-[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
SMILESCc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(Cl)cc3OCC(=O)N[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C23H23ClF3N5O3S/c1-13-8-16(32-36(34)6-3-7-36)10-18-21(13)22(29-12-28-18)31-17-5-4-15(24)9-19(17)35-11-20(33)30-14(2)23(25,26)27/h4-5,8-10,12,14H,3,6-7,11H2,1-2H3,(H,30,33)(H,28,29,31)/t14-/m1/s1
InChIKeySMLGVANWZGFCPY-CQSZACIVSA-N
XLogP5.28
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.98
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 144764617
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-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 144764632
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
CID 144764652
(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-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(Cl)cc3OCC(=O)N[C@H](C)C(F)(F)F)c12.
What is the InChIKey of 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?
The InChIKey is SMLGVANWZGFCPY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3S/c1-13-8-16(32-36(34)6-3-7-36)10-18-21(13)22(29-12-28-18)31-17-5-4-15(24)9-19(17)35-11-20(33)30-14(2)23(25,26)27/h4-5,8-10,12,14H,3,6-7,11H2,1-2H3,(H,30,33)(H,28,29,31)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134269420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).