N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide

C21H20ClFN4O6S2 — CID 135237098

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO)C1CCS(=O)(=O)S1
InChIInChI=1S/C21H20ClFN4O6S2/c22-14-5-11(1-2-15(14)23)26-20-13-6-17(27-21(30)19-3-4-35(31,32)34-19)18(33-9-12(29)8-28)7-16(13)24-10-25-20/h1-2,5-7,10,12,19,28-29H,3-4,8-9H2,(H,27,30)(H,24,25,26)
InChIKeyGUDZGOFMYVRNKC-UHFFFAOYSA-N
MW543.00 g/mol
LogP2.67
Rot. Bonds8

About N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide

N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide (PubChem CID 135237098) has the molecular formula C21H20ClFN4O6S2 and a molecular weight of 543.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide
PubChem CID135237098
Molecular FormulaC21H20ClFN4O6S2
Molecular Weight543.00 g/mol
Exact Mass542.05
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO)C1CCS(=O)(=O)S1
InChIInChI=1S/C21H20ClFN4O6S2/c22-14-5-11(1-2-15(14)23)26-20-13-6-17(27-21(30)19-3-4-35(31,32)34-19)18(33-9-12(29)8-28)7-16(13)24-10-25-20/h1-2,5-7,10,12,19,28-29H,3-4,8-9H2,(H,27,30)(H,24,25,26)
InChIKeyGUDZGOFMYVRNKC-UHFFFAOYSA-N
XLogP2.67
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
CID 135236615
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide
CID 135236511
N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide
CID 135236969
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
(4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 127050677
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide
CID 135236979
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide
CID 135236877
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 71244629
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide
CID 135236920
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide (CID 135237098) is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO)C1CCS(=O)(=O)S1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide?
The InChIKey is GUDZGOFMYVRNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O6S2/c22-14-5-11(1-2-15(14)23)26-20-13-6-17(27-21(30)19-3-4-35(31,32)34-19)18(33-9-12(29)8-28)7-16(13)24-10-25-20/h1-2,5-7,10,12,19,28-29H,3-4,8-9H2,(H,27,30)(H,24,25,26).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide has a molecular weight of 543.00 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide is sourced from PubChem (CID 135237098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).