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Chemical ID: 4647141

CCCSc1nnc2n1c3c(c4c(s3)COC(C4)C(C)C)c(=O)n2Cc5ccccc5

Chemical ID:

4647141

Name [?]:

None

SMILES [?]:

CCCSc1nnc2n1c3c(c4c(s3)COC(C4)C(C)C)c(=O)n2Cc5ccccc5

InChi [?]:

InChI=1/C23H26N4O2S2/c1-4-10-30-23-25-24-22-26(12-15-8-6-5-7-9-15)20(28)19-16-11-17(14(2)3)29-13-18(16)31-21(19)27(22)23/h5-9,14,17H,4,10-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,21,2,29,28,30,27,31,3,18,25,15,19,26,12,17,13,11,22,10,8,5,7,6,24,9,23,16,4,14/E:(2,3)(6,7)(8,9)/rA:31cCCCSCNNCNCCCCSCOCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;d10;s11;d12;s10s13;s13;s15;s16;s12s17;s17;s19;s19;s11;d22;s8s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₂S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.781
Area:	658.275
Solvation:	-2.67585
Coulombic:	-41.4855

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	454.61
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.24
LogP (Chemaxon):	4.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value