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

C22H24ClFN4O6S2 — CID 135236615

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
SMILESO=C(CC1CCS(O)(O)S1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO
InChIInChI=1S/C22H24ClFN4O6S2/c23-16-5-12(1-2-17(16)24)27-22-15-7-19(28-21(31)6-14-3-4-36(32,33)35-14)20(34-10-13(30)9-29)8-18(15)25-11-26-22/h1-2,5,7-8,11,13-14,29-30,32-33H,3-4,6,9-10H2,(H,28,31)(H,25,26,27)
InChIKeyLIUYKCXOOXFXCC-UHFFFAOYSA-N
MW559.04 g/mol
LogP4.40
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide (PubChem CID 135236615) has the molecular formula C22H24ClFN4O6S2 and a molecular weight of 559.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
PubChem CID135236615
Molecular FormulaC22H24ClFN4O6S2
Molecular Weight559.04 g/mol
Exact Mass558.08
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
SMILESO=C(CC1CCS(O)(O)S1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO
InChIInChI=1S/C22H24ClFN4O6S2/c23-16-5-12(1-2-17(16)24)27-22-15-7-19(28-21(31)6-14-3-4-36(32,33)35-14)20(34-10-13(30)9-29)8-18(15)25-11-26-22/h1-2,5,7-8,11,13-14,29-30,32-33H,3-4,6,9-10H2,(H,28,31)(H,25,26,27)
InChIKeyLIUYKCXOOXFXCC-UHFFFAOYSA-N
XLogP4.40
TPSA157.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 54.40
H-Bond Donors ≤ 56
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-oxodithiolan-3-yl)acetamide
CID 135236969
N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-1,1-dioxodithiolane-3-carboxamide
CID 135237098
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)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-3-(1,1-dihydroxydithiolan-3-yl)propanamide
CID 135236920
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide
CID 135236979
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
CID 135236881
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide
CID 135236877
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
CID 90326917

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide (CID 135236615) is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide is O=C(CC1CCS(O)(O)S1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?
The InChIKey is LIUYKCXOOXFXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O6S2/c23-16-5-12(1-2-17(16)24)27-22-15-7-19(28-21(31)6-14-3-4-36(32,33)35-14)20(34-10-13(30)9-29)8-18(15)25-11-26-22/h1-2,5,7-8,11,13-14,29-30,32-33H,3-4,6,9-10H2,(H,28,31)(H,25,26,27).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide has a molecular weight of 559.04 g/mol, XLogP of 4.40, 9 rotatable bonds, 6 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]-2-(1,1-dihydroxydithiolan-3-yl)acetamide is sourced from PubChem (CID 135236615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).