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Chemical ID: 4256765
Chemical ID:
4256765
Name [?]:
ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1N)CCCC2
InChi [?]:
InChI=1/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,13,15,12,7,8,6,10,4,11,5,3,9/rA:15nCCOCOCCCSCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s12;s13;s7s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52468 |
Area: | 397.162 |
Solvation: | -1.40436 |
Coulombic: | -37.1553 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.308 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.71 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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