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Chemical ID: 6327201
Chemical ID:
6327201
Name [?]:
2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methyl-2-thienyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
Cc1c(cc(s1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)COc4ccc(cc4)Br
InChi [?]:
InChI=1/C24H23BrN2O3S/c1-13-14(12-29-16-6-4-15(25)5-7-16)8-20(31-13)21-17(11-26)23(27)30-19-10-24(2,3)9-18(28)22(19)21/h4-8,21H,9-10,12,27H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,19,27,29,26,30,4,15,17,21,23,2,3,28,25,8,13,11,5,7,12,9,16,31,22,20,14,24,10,6/E:(2,3)(4,5)(6,7)/rA:31cCCCCCSCCCOCCCOCCCCCNCNCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11s16;s16;s16;s9;s8;t21;s3;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23BrN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0802 |
Area: | 653.143 |
Solvation: | -4.24833 |
Coulombic: | -42.7091 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 499.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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