ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6246975

CC1Cc2c(c(=O)n(c(n2)SCC(=O)Nc3ccccc3)CCc4ccccc4)S1

Chemical ID:

6246975

Name [?]:

2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-phenyl-acetamide

SMILES [?]:

CC1Cc2c(c(=O)n(c(n2)SCC(=O)Nc3ccccc3)CCc4ccccc4)S1

InChi [?]:

InChI=1/C23H23N3O2S2/c1-16-14-19-21(30-16)22(28)26(13-12-17-8-4-2-5-9-17)23(25-19)29-15-20(27)24-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,27,19,26,28,18,20,25,29,17,21,23,22,3,12,2,24,16,4,13,5,6,9,15,10,8,14,7,11,30/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCONCNSCCONCCCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s8;s22;s23;s24;d25;s26;d27;d24s28;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1687
Area:	670.099
Solvation:	-3.58373
Coulombic:	-45.7375

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.58
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.33
LogP (Chemaxon):	4.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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