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Chemical ID: 3963608
Chemical ID:
3963608
Name [?]:
N-[5-(3,4,5-trimethoxybenzoyl)amino-2-pyridyl]thiophene-2-carboxamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Nc2ccc(nc2)NC(=O)c3cccs3
InChi [?]:
InChI=1/C20H19N3O5S/c1-26-14-9-12(10-15(27-2)18(14)28-3)19(24)22-13-6-7-17(21-11-13)23-20(25)16-5-4-8-29-16/h4-11H,1-3H3,(H,22,24)(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:1,12,10,27,26,17,18,28,4,6,21,5,16,3,7,25,19,8,13,23,20,15,22,14,24,2,11,9,29/E:(1,2)(9,10)(14,15)(26,27)/rA:29nCOCCCCCCOCOCCONCCCCNCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54693 |
Area: | 634.101 |
Solvation: | -8.30559 |
Coulombic: | -67.1795 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.39 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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