Chemical ID: 6327201

Cc1c(cc(s1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)COc4ccc(cc4)Br
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

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Descriptor Annotations

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