Chemical ID: 6715084

CC(C)(C)C1CCc2c(sc(c2C(=O)[O-])NC(=O)c3ccco3)C1
Chemical ID:
6715084
Name [?]:
2-(2-furylcarbonylamino)-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)[O-])NC(=O)c3ccco3)C1
InChi [?]:
InChI=1/C18H21NO4S/c1-18(2,3)10-6-7-11-13(9-10)24-16(14(11)17(21)22)19-15(20)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,6,7,22,24,5,8,19,9,12,17,11,13,2,16,18,14,15,23,10/E:(1,2,3)(21,22)/rA:24cCCCCCCCCCSCCCOO-NCOCCCCOC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s11;s16;d17;s17;d19;s20;d21;s19s22;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20NO4S-
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:-29.106
Area:529.313
Solvation:-42.3389
Coulombic:-32.5741
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:346.422
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.38
LogP (Chemaxon):4.13

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