2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol

C21H24N4O3S — CID 118508657

IUPAC2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(C)cc3O)c2c1C
InChIInChI=1S/C21H24N4O3S/c1-13-6-7-15(18(26)10-13)24-21-19-14(2)20(28-3)17(11-16(19)22-12-23-21)25-29(27)8-4-5-9-29/h6-7,10-12,26H,4-5,8-9H2,1-3H3,(H,22,23,24)
InChIKeyMPMAHTJGBYPWPO-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.60
Rot. Bonds4

About 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol

2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol (PubChem CID 118508657) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol.

Molecular Properties

Compound Name2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol
PubChem CID118508657
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(C)cc3O)c2c1C
InChIInChI=1S/C21H24N4O3S/c1-13-6-7-15(18(26)10-13)24-21-19-14(2)20(28-3)17(11-16(19)22-12-23-21)25-29(27)8-4-5-9-29/h6-7,10-12,26H,4-5,8-9H2,1-3H3,(H,22,23,24)
InChIKeyMPMAHTJGBYPWPO-UHFFFAOYSA-N
XLogP4.60
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 139397217
2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol
CID 118498229
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118508850
bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol
CID 160755842
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine
CID 139397305
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959
(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-[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
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118146032
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol?
The IUPAC name of 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol (CID 118508657) is 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol.
What is the SMILES notation for 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol?
The canonical SMILES for 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol is COc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(C)cc3O)c2c1C.
What is the InChIKey of 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol?
The InChIKey is MPMAHTJGBYPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-6-7-15(18(26)10-13)24-21-19-14(2)20(28-3)17(11-16(19)22-12-23-21)25-29(27)8-4-5-9-29/h6-7,10-12,26H,4-5,8-9H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol?
2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol has a molecular weight of 412.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-5-methylphenol is sourced from PubChem (CID 118508657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).