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Chemical ID: 4161692

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cc(ccc4C)C

Chemical ID:

4161692

Name [?]:

N-(2,5-dimethylphenyl)-2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cc(ccc4C)C

InChi [?]:

InChI=1/C24H23N3O3S/c1-4-30-18-9-7-17(8-10-18)19-13-31-23-22(19)24(29)27(14-25-23)12-21(28)26-20-11-15(2)5-6-16(20)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,31,30,2,27,28,6,8,5,9,25,20,11,18,26,29,7,4,10,24,21,14,13,15,19,23,17,22,16,3,12/E:(7,8)(9,10)/rA:31nCCOCCCCCCCCSCCCONCNCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4656
Area:	659.715
Solvation:	-5.02728
Coulombic:	-49.9832

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	433.524
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.79
LogP (Chemaxon):	4.1

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

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

Chemical Mix	Source	External ID	Descriptor	Value