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Chemical ID: 6247218

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4ccc5c(c4)OCCO5)CC(S3)C)C

Chemical ID:

6247218

Name [?]:

2-[[3-(3,5-dimethylphenyl)-8-methyl-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10-dien-4-yl]sulfanyl]-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)acetamide

SMILES [?]:

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4ccc5c(c4)OCCO5)CC(S3)C)C

InChi [?]:

InChI=1/C25H25N3O4S2/c1-14-8-15(2)10-18(9-14)28-24(30)23-19(11-16(3)34-23)27-25(28)33-13-22(29)26-17-4-5-20-21(12-17)32-7-6-31-20/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,34,33,21,22,28,27,3,7,5,30,25,16,2,4,31,20,6,12,23,24,17,11,9,14,19,13,8,18,10,29,26,15,32/E:(1,2)(9,10)(14,15)/rA:34cCCCCCCCNCOCCNCSCCONCCCCCCOCCOCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s8d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;s23s28;s12;s30;s11s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7193
Area:	720.014
Solvation:	-5.28108
Coulombic:	-59.0186

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	495.616
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.52
LogP (Chemaxon):	4.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value