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Chemical ID: 6154944
Chemical ID:
6154944
Name [?]:
9-(4-bromophenyl)-8-methyl-3-[(4-tert-butylphenyl)methyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)Cc3ccc(cc3)C(C)(C)C)c4ccc(cc4)Br
InChi [?]:
InChI=1/C24H23BrN2OS/c1-15-20(17-7-11-19(25)12-8-17)21-22(29-15)26-14-27(23(21)28)13-16-5-9-18(10-6-16)24(2,3)4/h5-12,14H,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,22,14,18,24,28,15,17,25,27,12,8,2,13,23,16,26,3,4,5,10,19,29,7,9,11,6/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCSNCNCOCCCCCCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;s3;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23BrN2OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5789 |
Area: | 627.356 |
Solvation: | -2.10501 |
Coulombic: | -25.7873 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 467.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.22 |
LogP (Chemaxon): | 6.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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