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Chemical ID: 6875386

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)C

Chemical ID:

6875386

Name [?]:

N-(4-ethylphenyl)-2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)C

InChi [?]:

InChI=1/C24H23N3O2S/c1-4-17-7-11-19(12-8-17)26-20(28)13-27-14-25-23-22(24(27)29)21(16(3)30-23)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,30,23,2,26,28,4,8,25,29,5,7,12,14,27,21,3,24,6,10,20,17,16,18,15,9,13,11,19,22/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₂S
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3537
Area:	643.175
Solvation:	-3.72568
Coulombic:	-43.661

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	417.524
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.97
LogP (Chemaxon):	5.06

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