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Chemical ID: 6849559

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CCn4cnc5c(c4=O)c(cs5)c6ccccc6

Chemical ID:

6849559

Name [?]:

4-[2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)ethyl]-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CCn4cnc5c(c4=O)c(cs5)c6ccccc6

InChi [?]:

InChI=1/C26H18N4O2S2/c31-25-21-19(17-7-3-1-4-8-17)13-33-23(21)27-15-29(25)11-12-30-16-28-24-22(26(30)32)20(14-34-24)18-9-5-2-6-10-18/h1-10,13-16H,11-12H2

InChi Info:

AuxInfo=1/0/N:1,32,2,6,31,33,3,5,30,34,17,18,8,27,15,20,4,29,7,26,11,23,10,22,12,24,16,21,14,19,13,25,9,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:34nCCCCCCCCSCCCONCNCCNCNCCCOCCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;s18;s19;d20;s21;d22;s19s23;d24;s23;d26;s22s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₈N₄O₂S₂
All Atoms:	52
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8106
Area:	664.098
Solvation:	-3.79181
Coulombic:	-46.5608

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	482.579
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.88
LogP (Chemaxon):	5.12

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