Chemical ID: 6024144

CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)c3ccc(cc3)Cl
Chemical ID:
6024144
Name [?]:
4-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H33ClN2O4S/c1-5-14-31(28(33)22-7-9-23(29)10-8-22)19-27(32)30(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h6-11,13,16-17H,5,12,14-15,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,20,18,2,12,31,35,32,34,13,10,24,3,9,25,16,21,5,23,11,30,33,14,15,22,6,28,36,8,4,7,29,19,17,26/E:(7,8)(9,10)/rA:36nCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;s21;d22;s23;d24;s22s25;s23;s4;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H33ClN2O4S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.2566
Area:772.024
Solvation:-7.04398
Coulombic:-50.4727
Bond Count [?]
All:38
Single:28
Double:10
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:529.091
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.63
LogP (Chemaxon):4.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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