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Chemical ID: 5144546
Chemical ID:
5144546
Name [?]:
ethyl 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)CSc3nnc(n3C)COc4ccc(cc4)OC)CCCC2
InChi [?]:
InChI=1/C24H28N4O5S2/c1-4-32-23(30)21-17-7-5-6-8-18(17)35-22(21)25-20(29)14-34-24-27-26-19(28(24)2)13-33-16-11-9-15(31-3)10-12-16/h9-12H,4-8,13-14H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,21,31,2,34,33,35,32,26,28,25,29,22,14,27,24,7,8,19,12,6,10,4,16,11,18,17,20,13,5,30,3,23,15,9/E:(9,10)(11,12)/rA:35nCCOCOCCCSCNCOCSCNNCNCCOCCCCCCOCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s8;s32;s33;s7s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O5S2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8997 |
Area: | 781.679 |
Solvation: | -6.64227 |
Coulombic: | -65.5216 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 516.635 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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