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Chemical ID: 5914967
Chemical ID:
5914967
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-fluoro-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C27H31FN2O4S/c1-4-14-30(27(32)22-9-5-6-10-23(22)28)19-26(31)29(18-21-8-7-16-35-21)15-13-20-11-12-24(33-2)25(17-20)34-3/h5-12,16-17H,4,13-15,18-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,2,31,32,24,23,30,33,12,13,10,3,9,25,16,21,5,11,22,29,34,14,15,6,27,35,8,4,7,28,19,17,26/rA:35nCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCF/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;s4;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81858 |
Area: | 739.912 |
Solvation: | -8.67923 |
Coulombic: | -52.5873 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 498.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.03 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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