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Chemical ID: 5440574
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
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Experimental Annotations
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Descriptor Annotations
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