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Chemical ID: 6852064

CC(C(=O)c1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc5c(c4)CCCC5

Chemical ID:

6852064

Name [?]:

4-(1-methyl-2-oxo-2-phenyl-ethyl)-7-tetralin-2-yl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CC(C(=O)c1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc5c(c4)CCCC5

InChi [?]:

InChI=1/C25H22N2O2S/c1-16(23(28)18-8-3-2-4-9-18)27-15-26-24-22(25(27)29)21(14-30-24)20-12-11-17-7-5-6-10-19(17)13-20/h2-4,8-9,11-16H,5-7,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,8,7,9,29,28,30,6,10,27,23,22,26,19,12,2,24,5,25,21,18,15,3,14,16,13,11,4,17,20/E:(3,4)(8,9)/rA:30cCCCOCCCCCCNCNCCCOCCSCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s2;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s18;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₂S
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4264
Area:	613.512
Solvation:	-2.91142
Coulombic:	-33.2894

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	414.52
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.36
LogP (Chemaxon):	5.47

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

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Chemical Mix	Source	External ID	Descriptor	Value