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Chemical ID: 7251676

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccccc3OC)c4ccc(cc4C)O)C

Chemical ID:

7251676

Name [?]:

2-[[7-ethyl-4-(4-hydroxy-2-methyl-phenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]-N-(2-methoxyphenyl)-acetamide

SMILES [?]:

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccccc3OC)c4ccc(cc4C)O)C

InChi [?]:

InChI=1/C25H25N3O4S2/c1-5-17-15(3)34-23-22(17)24(31)28(19-11-10-16(29)12-14(19)2)25(27-23)33-13-21(30)26-18-8-6-7-9-20(18)32-4/h6-12,29H,5,13H2,1-4H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,32,34,25,2,20,21,19,22,28,27,30,14,31,4,29,3,18,26,23,15,7,6,8,11,17,12,10,33,16,9,24,13,5/rA:34nCCCCSCCCONCNSCCONCCCCCCOCCCCCCCCOC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s6d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s10;s26;d27;s28;d29;d26s30;s31;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄S₂
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9084
Area:	716.576
Solvation:	-5.006
Coulombic:	-67.5332

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.616
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.17
LogP (Chemaxon):	5.49

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value