Chemical ID: 4389438

CCOC(=O)c1c2c(sc1NC(=O)c3ccc(c(c3)F)F)CC(CC2)C
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

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Descriptor Annotations

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