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Chemical ID: 4389438
Chemical ID:
4389438
Name [?]:
ethyl 2-(3,4-difluorobenzoyl)amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)c3ccc(c(c3)F)F)CC(CC2)C
InChi [?]:
InChI=1/C19H19F2NO3S/c1-3-25-19(24)16-12-6-4-10(2)8-15(12)26-18(16)22-17(23)11-5-7-13(20)14(21)9-11/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,24,15,25,16,22,19,23,14,7,17,18,8,6,12,10,4,21,20,11,13,5,3,9/rA:26cCCOCOCCCSCNCOCCCCCCFFCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;s8;s22;s23;s7s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19F2NO3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72461 |
Area: | 571.451 |
Solvation: | -4.56167 |
Coulombic: | -48.0926 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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