Chemical ID: 7164387

COc1ccc(cc1)C2C3C(=O)CCC=C3NC(=C2C#N)SCc4ccc(cc4)Cl
Chemical ID:
7164387
Name [?]:
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
COc1ccc(cc1)C2C3C(=O)CCC=C3NC(=C2C#N)SCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21ClN2O2S/c1-29-18-11-7-16(8-12-18)22-19(13-26)24(27-20-3-2-4-21(28)23(20)22)30-14-15-5-9-17(25)10-6-15/h3,5-12,22-23,27H,2,4,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,25,29,5,7,26,28,4,8,20,23,24,6,27,3,19,16,11,9,10,18,30,21,17,12,2,22/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCOCCCCCCCCCOCCCCNCCCNSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10d15;s16;s17;s9d18;s19;t20;s18;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21ClN2O2S
All Atoms:51
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:11.4417
Area:640.409
Solvation:-4.56856
Coulombic:-31.0316
Bond Count [?]
All:33
Single:23
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:436.955
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.11
LogP (Chemaxon):4.82

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Descriptor Annotations

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