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Chemical ID: 5824288

COc1cc(ccc1OC(=O)c2cccs2)C=NNc3nc(nc(n3)N4CCCC4)N5CCCC5

Chemical ID:

5824288

Name [?]:

[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)aminoiminomethyl]-2-methoxy-phenyl] thiophene-2-carboxylate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cccs2)C=NNc3nc(nc(n3)N4CCCC4)N5CCCC5

InChi [?]:

InChI=1/C24H27N7O3S/c1-33-19-15-17(8-9-18(19)34-21(32)20-7-6-14-35-20)16-25-29-22-26-23(30-10-2-3-11-30)28-24(27-22)31-12-4-5-13-31/h6-9,14-16H,2-5,10-13H2,1H3,(H,26,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,28,29,33,34,14,13,6,7,27,30,32,35,15,4,17,5,8,3,12,10,20,24,22,18,25,21,23,19,26,31,11,2,9,16/E:(2,3,4,5)(10,11,12,13)(23,24)(26,27)(30,31)/rA:35nCOCCCCCCOCOCCCCSCNNCNCNCNNCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s13;d14;s12s15;s5;w17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;s28;s26s29;s22;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₇O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.233
Area:	740.178
Solvation:	-5.27149
Coulombic:	-71.6011

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.583
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.01
LogP (Chemaxon):	4.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value