Chemical ID: 3914634

Cc1ccccc1C(C(=O)NC2CCCCC2)N(Cc3ccc4c(c3)OCO4)C(=O)c5cccs5
Chemical ID:
3914634
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-[cyclohexylcarbamoyl-(o-tolyl)methyl]-thiophene-2-carboxamide
SMILES [?]:
Cc1ccccc1C(C(=O)NC2CCCCC2)N(Cc3ccc4c(c3)OCO4)C(=O)c5cccs5
InChi [?]:
InChI=1/C28H30N2O4S/c1-19-8-5-6-11-22(19)26(27(31)29-21-9-3-2-4-10-21)30(28(32)25-12-7-15-35-25)17-20-13-14-23-24(16-20)34-18-33-23/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,5,33,3,13,17,6,32,21,22,34,25,19,27,2,20,12,7,23,24,31,8,9,29,11,18,10,30,28,26,35/E:(3,4)(9,10)/rA:35cCCCCCCCCCONCCCCCCNCCCCCCCOCOCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s8;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s18;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H30N2O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.9065
Area:654.608
Solvation:-4.4587
Coulombic:-59.2931
Bond Count [?]
All:39
Single:29
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:490.615
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.07
LogP (Chemaxon):5.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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