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Chemical ID: 7338156

CCc1c(sc2c1c(=O)n(c(n2)SCCOc3ccccc3C)c4ccc(cc4C)O)C

Chemical ID:

7338156

Name [?]:

7-ethyl-4-(4-hydroxy-2-methyl-phenyl)-8-methyl-3-[2-(2-methylphenoxy)ethylsulfanyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCc1c(sc2c1c(=O)n(c(n2)SCCOc3ccccc3C)c4ccc(cc4C)O)C

InChi [?]:

InChI=1/C25H26N2O3S2/c1-5-19-17(4)32-23-22(19)24(29)27(20-11-10-18(28)14-16(20)3)25(26-23)31-13-12-30-21-9-7-6-8-15(21)2/h6-11,14,28H,5,12-13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,23,30,32,2,20,19,21,18,26,25,15,14,28,22,29,4,27,3,24,17,7,6,8,11,12,10,31,9,16,13,5/rA:32nCCCCSCCCONCNSCCOCCCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s6d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s10;s24;d25;s26;d27;d24s28;s29;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₂O₃S₂
All Atoms:	58
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.62
Area:	693.593
Solvation:	-3.71984
Coulombic:	-48.8558

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	466.618
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.67
LogP (Chemaxon):	6.81

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