ChemDB: Chemical Search
Download
Chemical ID: 4784339
Chemical ID:
4784339
Name [?]:
N-[3-cyano-1-(cyclopropylmethyl)-4,5-dimethyl-pyrrol-2-yl]thiophene-2-carboxamide
SMILES [?]:
Cc1c(n(c(c1C#N)NC(=O)c2cccs2)CC3CC3)C
InChi [?]:
InChI=1/C16H17N3OS/c1-10-11(2)19(9-12-5-6-12)15(13(10)8-17)18-16(20)14-4-3-7-21-14/h3-4,7,12H,5-6,9H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,21,14,13,19,20,15,7,17,2,3,18,6,12,5,10,8,9,4,11,16/E:(5,6)/rA:21nCCCNCCCNNCOCCCCSCCCCC/rB:s1;d2;s3;s4;s2d5;s6;t7;s5;s9;d10;s10;d12;s13;d14;s12s15;s4;s17;s18;s18s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.377 |
Area: | 499.986 |
Solvation: | -2.12265 |
Coulombic: | -31.6994 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|