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Chemical ID: 6299394
Chemical ID:
6299394
Name [?]:
ethyl 2-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)Cn3c(cc(n3)C(F)F)C(F)F)CCCC2
InChi [?]:
InChI=1/C18H19F4N3O3S/c1-2-28-18(27)14-9-5-3-4-6-12(9)29-17(14)23-13(26)8-25-11(16(21)22)7-10(24-25)15(19)20/h7,15-16H,2-6,8H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,17,14,7,18,16,8,12,6,20,23,10,4,21,22,24,25,11,19,15,13,5,3,9/E:(19,20)(21,22)/rA:29nCCOCOCCCSCNCOCNCCCNCFFCFFCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;d16;s17;s15d18;s18;s20;s20;s16;s23;s23;s8;s26;s27;s7s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19F4N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11761 |
Area: | 611.937 |
Solvation: | -7.18082 |
Coulombic: | -62.8005 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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