Chemical ID: 7155862

c1cnn(c1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)F
Chemical ID:
7155862
Name [?]:
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
c1cnn(c1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)F
InChi [?]:
InChI=1/C14H14F2N4O2S/c15-14(16)20-8(5-6-18-20)12(22)19-13-10(11(17)21)7-3-1-2-4-9(7)23-13/h5-6,14H,1-4H2,(H2,17,21)(H,19,22)
InChi Info:
AuxInfo=1/1/N:16,15,17,14,1,2,11,5,12,10,18,6,9,21,22,23,20,3,8,4,19,7,13/E:(15,16)/rA:23nCCNNCCONCCCCSCCCCCONCFF/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;s15;s11s16;s10;d18;s18;s4;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14F2N4O2S
All Atoms:37
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:6.90289
Area:492.987
Solvation:-5.42179
Coulombic:-60.8668
Bond Count [?]
All:25
Single:19
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:340.35
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:1.33
LogP (Chemaxon):1.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue