Chemical ID: 6523141

CCOC(=O)c1c2c(sc1NC(=O)CSc3c4c(nc[nH]4)ncn3)CCCC2
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

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Experimental Annotations

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Descriptor Annotations

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