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Chemical ID: 6523141
Chemical ID:
6523141
Name [?]:
ethyl 2-[2-(7H-purin-6-ylsulfanyl)acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)CSc3c4c(nc[nH]4)ncn3)CCCC2
InChi [?]:
InChI=1/C18H19N5O3S2/c1-2-26-18(25)13-10-5-3-4-6-11(10)28-16(13)23-12(24)7-27-17-14-15(20-8-19-14)21-9-22-17/h8-9H,2-7H2,1H3,(H,23,24)(H,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,25,14,20,23,7,8,12,6,17,18,10,16,4,21,19,22,24,11,13,5,3,15,9/rA:28nCCOCOCCCSCNCOCSCCCNCNNCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;s17s20;s18;d22;d16s23;s8;s25;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5377 |
Area: | 629.401 |
Solvation: | -4.19731 |
Coulombic: | -66.7817 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.56 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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