Chemical ID: 5440574

Cc1ccsc1C(=O)Nc2ccc(cc2)C(=O)OC
Chemical ID:
5440574
Name [?]:
methyl 4-[(3-methyl-2-thienyl)carbonylamino]benzoate
SMILES [?]:
Cc1ccsc1C(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C14H13NO3S/c1-9-7-8-19-12(9)13(16)15-11-5-3-10(4-6-11)14(17)18-2/h3-8H,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,19,12,14,11,15,3,4,2,13,10,6,7,16,9,8,17,18,5/E:(3,4)(5,6)/rA:19nCCCCSCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13NO3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:9.33964
Area:468.295
Solvation:-2.36773
Coulombic:-42.6021
Bond Count [?]
All:20
Single:13
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:275.324
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.1
LogP (Chemaxon):2.53

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