N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide

C23H20ClFN4O6S2 — CID 135236959

IUPACN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(=O)(=O)S1(=O)=O
InChIInChI=1S/C23H20ClFN4O6S2/c1-2-35-21-10-19-16(9-20(21)29-22(30)8-15-5-6-36(31,32)37(15,33)34)23(13(11-26)12-27-19)28-14-3-4-18(25)17(24)7-14/h3-4,7,9-10,12,15H,2,5-6,8H2,1H3,(H,27,28)(H,29,30)
InChIKeyXMXNNHHOHUMAJQ-UHFFFAOYSA-N
MW567.02 g/mol
LogP3.89
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide (PubChem CID 135236959) has the molecular formula C23H20ClFN4O6S2 and a molecular weight of 567.02 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide
PubChem CID135236959
Molecular FormulaC23H20ClFN4O6S2
Molecular Weight567.02 g/mol
Exact Mass566.05
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(=O)(=O)S1(=O)=O
InChIInChI=1S/C23H20ClFN4O6S2/c1-2-35-21-10-19-16(9-20(21)29-22(30)8-15-5-6-36(31,32)37(15,33)34)23(13(11-26)12-27-19)28-14-3-4-18(25)17(24)7-14/h3-4,7,9-10,12,15H,2,5-6,8H2,1H3,(H,27,28)(H,29,30)
InChIKeyXMXNNHHOHUMAJQ-UHFFFAOYSA-N
XLogP3.89
TPSA155.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide
CID 135236491
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)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide
CID 135236599
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-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide
CID 135236511
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 141402058
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide
CID 135236876
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride
CID 53240418

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide (CID 135236959) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(=O)(=O)S1(=O)=O.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide?
The InChIKey is XMXNNHHOHUMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O6S2/c1-2-35-21-10-19-16(9-20(21)29-22(30)8-15-5-6-36(31,32)37(15,33)34)23(13(11-26)12-27-19)28-14-3-4-18(25)17(24)7-14/h3-4,7,9-10,12,15H,2,5-6,8H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide?
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide has a molecular weight of 567.02 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide is sourced from PubChem (CID 135236959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).