Chemical ID: 4104319

CCOC(=O)c1c(csc1NC(=O)CSc2cc(c3ccccc3n2)C)c4ccccc4
Chemical ID:
4104319
Name [?]:
ethyl 2-[2-[(4-methyl-2-quinolyl)sulfanyl]acetyl]amino-4-phenyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)CSc2cc(c3ccccc3n2)C)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O3S2/c1-3-30-25(29)23-19(17-9-5-4-6-10-17)14-32-24(23)27-21(28)15-31-22-13-16(2)18-11-7-8-12-20(18)26-22/h4-14H,3,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,26,2,30,29,31,21,22,28,32,20,23,17,8,14,18,27,19,7,24,12,16,6,10,4,25,11,13,5,3,15,9/E:(5,6)(9,10)/rA:32nCCOCOCCCSCNCOCSCCCCCCCCCNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s18;s7;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H22N2O3S2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.7004
Area:701.592
Solvation:-3.83944
Coulombic:-48.0627
Bond Count [?]
All:35
Single:23
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:462.586
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.86
LogP (Chemaxon):6.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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