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Chemical ID: 4104319
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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Chemical Mix | Source | External ID | Descriptor | Value |
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