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Chemical ID: 3935331
Chemical ID:
3935331
Name [?]:
N-[[(4-ethylphenyl)-[phenyl-(tert-butylcarbamoyl)methyl]-carbamoyl]methyl]thiophene-2-carboxamide
SMILES [?]:
CCc1ccc(cc1)N(C(c2ccccc2)C(=O)NC(C)(C)C)C(=O)CNC(=O)c3cccs3
InChi [?]:
InChI=1/C27H31N3O3S/c1-5-19-13-15-21(16-14-19)30(23(31)18-28-25(32)22-12-9-17-34-22)24(20-10-7-6-8-11-20)26(33)29-27(2,3)4/h6-17,24H,5,18H2,1-4H3,(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,2,14,13,15,32,12,16,31,4,8,5,7,33,26,3,11,6,30,24,10,28,17,20,27,19,9,25,29,18,34/E:(2,3,4)(7,8)(10,11)(13,14)(15,16)/rA:34cCCCCCCCCNCCCCCCCCONCCCCCOCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s10;d17;s17;s19;s20;s20;s20;s9;d24;s24;s26;s27;d28;s28;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.61 |
Area: | 710.992 |
Solvation: | -4.16481 |
Coulombic: | -62.6325 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 477.619 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.8 |
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
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