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Chemical ID: 6877177

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br

Chemical ID:

6877177

Name [?]:

N-(4-bromophenyl)-2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br

InChi [?]:

InChI=1/C22H18BrN3O4S/c1-29-17-8-3-13(9-18(17)30-2)16-11-31-21-20(16)22(28)26(12-24-21)10-19(27)25-15-6-4-14(23)5-7-15/h3-9,11-12H,10H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,10,5,27,29,26,30,4,7,21,12,19,6,28,25,11,3,8,22,15,14,16,31,20,24,18,23,17,2,9,13/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCCSCCCONCNCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈BrN₃O₄S
All Atoms:	49
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.38102
Area:	657.477
Solvation:	-7.05591
Coulombic:	-56.0085

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	500.366
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.15
LogP (Chemaxon):	4.02

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